acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide

C68H69F9N12O16S3 — CID 157339960

IUPACacetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide
SMILESCC=O.CCNc1cc(C(=O)N2CCS(=O)(=O)CC2)cc(C(F)(F)F)c1.CNC(=O)c1cc(Oc2ccc(N=C=O)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(=O)N4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)cc2)ccn1.Nc1cc(C(=O)N2CCS(=O)(=O)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N5O6S.C14H17F3N2O3S.C14H11N3O3.C12H13F3N2O3S.C2H4O/c1-30-23(35)22-15-21(6-7-31-22)40-20-4-2-18(3-5-20)32-25(37)33-19-13-16(12-17(14-19)26(27,28)29)24(36)34-8-10-41(38,39)11-9-34;1-2-18-12-8-10(7-11(9-12)14(15,16)17)13(20)19-3-5-23(21,22)6-4-19;1-15-14(19)13-8-12(6-7-16-13)20-11-4-2-10(3-5-11)17-9-18;13-12(14,15)9-5-8(6-10(16)7-9)11(18)17-1-3-21(19,20)4-2-17;1-2-3/h2-7,12-15H,8-11H2,1H3,(H,30,35)(H2,32,33,37);7-9,18H,2-6H2,1H3;2-8H,1H3,(H,15,19);5-7H,1-4,16H2;2H,1H3
InChIKeyBGGYZEOVWMKBLR-UHFFFAOYSA-N
MW1577.55 g/mol
LogP9.34
Rot. Bonds14

About acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide

acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide (PubChem CID 157339960) has the molecular formula C68H69F9N12O16S3 and a molecular weight of 1577.55 g/mol. Its IUPAC name is acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Nameacetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide
PubChem CID157339960
Molecular FormulaC68H69F9N12O16S3
Molecular Weight1577.55 g/mol
Exact Mass1576.40
IUPAC Nameacetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide
SMILESCC=O.CCNc1cc(C(=O)N2CCS(=O)(=O)CC2)cc(C(F)(F)F)c1.CNC(=O)c1cc(Oc2ccc(N=C=O)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(=O)N4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)cc2)ccn1.Nc1cc(C(=O)N2CCS(=O)(=O)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N5O6S.C14H17F3N2O3S.C14H11N3O3.C12H13F3N2O3S.C2H4O/c1-30-23(35)22-15-21(6-7-31-22)40-20-4-2-18(3-5-20)32-25(37)33-19-13-16(12-17(14-19)26(27,28)29)24(36)34-8-10-41(38,39)11-9-34;1-2-18-12-8-10(7-11(9-12)14(15,16)17)13(20)19-3-5-23(21,22)6-4-19;1-15-14(19)13-8-12(6-7-16-13)20-11-4-2-10(3-5-11)17-9-18;13-12(14,15)9-5-8(6-10(16)7-9)11(18)17-1-3-21(19,20)4-2-17;1-2-3/h2-7,12-15H,8-11H2,1H3,(H,30,35)(H2,32,33,37);7-9,18H,2-6H2,1H3;2-8H,1H3,(H,15,19);5-7H,1-4,16H2;2H,1H3
InChIKeyBGGYZEOVWMKBLR-UHFFFAOYSA-N
XLogP9.34
TPSA391.47 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001577.55
LogP ≤ 59.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide?
The IUPAC name of acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide (CID 157339960) is acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide?
The canonical SMILES for acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide is CC=O.CCNc1cc(C(=O)N2CCS(=O)(=O)CC2)cc(C(F)(F)F)c1.CNC(=O)c1cc(Oc2ccc(N=C=O)cc2)ccn1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(=O)N4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)cc2)ccn1.Nc1cc(C(=O)N2CCS(=O)(=O)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide?
The InChIKey is BGGYZEOVWMKBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O6S.C14H17F3N2O3S.C14H11N3O3.C12H13F3N2O3S.C2H4O/c1-30-23(35)22-15-21(6-7-31-22)40-20-4-2-18(3-5-20)32-25(37)33-19-13-16(12-17(14-19)26(27,28)29)24(36)34-8-10-41(38,39)11-9-34;1-2-18-12-8-10(7-11(9-12)14(15,16)17)13(20)19-3-5-23(21,22)6-4-19;1-15-14(19)13-8-12(6-7-16-13)20-11-4-2-10(3-5-11)17-9-18;13-12(14,15)9-5-8(6-10(16)7-9)11(18)17-1-3-21(19,20)4-2-17;1-2-3/h2-7,12-15H,8-11H2,1H3,(H,30,35)(H2,32,33,37);7-9,18H,2-6H2,1H3;2-8H,1H3,(H,15,19);5-7H,1-4,16H2;2H,1H3.
What are the key properties of acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide?
acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide has a molecular weight of 1577.55 g/mol, XLogP of 9.34, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[3-amino-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;4-[4-[[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(ethylamino)-5-(trifluoromethyl)phenyl]methanone;4-(4-isocyanatophenoxy)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 157339960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).