N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine

C30H35N5O3S2 — CID 144825445

IUPACN-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=S1(=O)CCN(c2ccc(-c3cnc(Nc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C19H19N3O2S2.C11H16N2O/c23-26(24)12-10-22(11-13-26)17-8-6-15(7-9-17)18-14-20-19(25-18)21-16-4-2-1-3-5-16;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-9,14H,10-13H2,(H,20,21);9H,1-7H2,(H,13,14)
InChIKeyYSJPUPFTVFULGJ-UHFFFAOYSA-N
MW577.78 g/mol
LogP5.53
Rot. Bonds6

About N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine

N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine (PubChem CID 144825445) has the molecular formula C30H35N5O3S2 and a molecular weight of 577.78 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine
PubChem CID144825445
Molecular FormulaC30H35N5O3S2
Molecular Weight577.78 g/mol
Exact Mass577.22
IUPAC NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=S1(=O)CCN(c2ccc(-c3cnc(Nc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C19H19N3O2S2.C11H16N2O/c23-26(24)12-10-22(11-13-26)17-8-6-15(7-9-17)18-14-20-19(25-18)21-16-4-2-1-3-5-16;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-9,14H,10-13H2,(H,20,21);9H,1-7H2,(H,13,14)
InChIKeyYSJPUPFTVFULGJ-UHFFFAOYSA-N
XLogP5.53
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.78
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828105
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 126602956
N-(1-cyanocyclopropyl)-2-[2-(3-cyanophenyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 140735278
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118018116
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118008819
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole
CID 144825555
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009205
(1S)-N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide;molecular hydrogen
CID 144825436
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118016965
(2R)-N-(1-cyanocyclopropyl)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 166839704
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(2-methyl-1,3-thiazol-5-yl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828282
N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 140735284

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine (CID 144825445) is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine is N#CC1(NC(=O)C2CCCCC2)CC1.O=S1(=O)CCN(c2ccc(-c3cnc(Nc4ccccc4)s3)cc2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine?
The InChIKey is YSJPUPFTVFULGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2.C11H16N2O/c23-26(24)12-10-22(11-13-26)17-8-6-15(7-9-17)18-14-20-19(25-18)21-16-4-2-1-3-5-16;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-9,14H,10-13H2,(H,20,21);9H,1-7H2,(H,13,14).
What are the key properties of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine?
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine has a molecular weight of 577.78 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 144825445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).