2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide

C27H29ClN4O4S2 — CID 11238504

IUPAC2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide
SMILESO=C(Nc1ccc(Cl)s1)NC(C(=O)Nc1ccc(C2(CN3CCS(=O)(=O)CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C27H29ClN4O4S2/c28-22-10-11-23(37-22)30-26(34)31-24(19-4-2-1-3-5-19)25(33)29-21-8-6-20(7-9-21)27(12-13-27)18-32-14-16-38(35,36)17-15-32/h1-11,24H,12-18H2,(H,29,33)(H2,30,31,34)
InChIKeyWWQKUNSQNZTVQA-UHFFFAOYSA-N
MW573.14 g/mol
LogP4.66
Rot. Bonds8

About 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide

2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide (PubChem CID 11238504) has the molecular formula C27H29ClN4O4S2 and a molecular weight of 573.14 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide
PubChem CID11238504
Molecular FormulaC27H29ClN4O4S2
Molecular Weight573.14 g/mol
Exact Mass572.13
IUPAC Name2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide
SMILESO=C(Nc1ccc(Cl)s1)NC(C(=O)Nc1ccc(C2(CN3CCS(=O)(=O)CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C27H29ClN4O4S2/c28-22-10-11-23(37-22)30-26(34)31-24(19-4-2-1-3-5-19)25(33)29-21-8-6-20(7-9-21)27(12-13-27)18-32-14-16-38(35,36)17-15-32/h1-11,24H,12-18H2,(H,29,33)(H2,30,31,34)
InChIKeyWWQKUNSQNZTVQA-UHFFFAOYSA-N
XLogP4.66
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.14
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-(methylaminomethyl)cyclopropyl]phenyl]-2-phenylacetamide
CID 11317340
(2R)-2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 10096868
5-chloro-N-[2-[4-[1-[(dimethylamino)methyl]cyclopropyl]anilino]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 11190555
2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-phenylacetamide
CID 11318014
2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[(E)-N'-methoxy-N,N-dimethylcarbamimidoyl]phenyl]-2-phenylacetamide
CID 87856277
2-amino-N-[4-[1-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopropyl]phenyl]-2-phenylacetamide
CID 69491971
2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylcarbamoylamino]-N,2-diphenylacetamide
CID 55911766
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2,2-dimethylhydrazinyl)phenyl]-2-phenylacetamide
CID 90820759
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-N,2-diphenylacetamide
CID 87036337
(2R)-N-[4-(2-amino-4,5-dihydroimidazol-1-yl)phenyl]-2-[(4-chlorophenyl)carbamoylamino]-2-phenylacetamide
CID 11754112
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 21088813
N-[4-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]phenyl]cyclopropanecarboxamide
CID 56573573

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide (CID 11238504) is 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide is O=C(Nc1ccc(Cl)s1)NC(C(=O)Nc1ccc(C2(CN3CCS(=O)(=O)CC3)CC2)cc1)c1ccccc1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide?
The InChIKey is WWQKUNSQNZTVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4S2/c28-22-10-11-23(37-22)30-26(34)31-24(19-4-2-1-3-5-19)25(33)29-21-8-6-20(7-9-21)27(12-13-27)18-32-14-16-38(35,36)17-15-32/h1-11,24H,12-18H2,(H,29,33)(H2,30,31,34).
What are the key properties of 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide?
2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide has a molecular weight of 573.14 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)carbamoylamino]-N-[4-[1-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cyclopropyl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 11238504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).