N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

C31H36N4O4S — CID 144828410

IUPACN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESCOc1cccc(-c2nc(-c3ccc(N4CCS(=O)CC4)cc3)co2)c1.N#CC1(NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C20H20N2O3S.C11H16N2O/c1-24-18-4-2-3-16(13-18)20-21-19(14-25-20)15-5-7-17(8-6-15)22-9-11-26(23)12-10-22;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h2-8,13-14H,9-12H2,1H3;9H,1-7H2,(H,13,14)
InChIKeyVCEJIYXJUAXQDR-UHFFFAOYSA-N
MW560.72 g/mol
LogP5.32
Rot. Bonds6

About N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide

N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 144828410) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
PubChem CID144828410
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESCOc1cccc(-c2nc(-c3ccc(N4CCS(=O)CC4)cc3)co2)c1.N#CC1(NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C20H20N2O3S.C11H16N2O/c1-24-18-4-2-3-16(13-18)20-21-19(14-25-20)15-5-7-17(8-6-15)22-9-11-26(23)12-10-22;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h2-8,13-14H,9-12H2,1H3;9H,1-7H2,(H,13,14)
InChIKeyVCEJIYXJUAXQDR-UHFFFAOYSA-N
XLogP5.32
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828435
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828322
N-(cyanomethyl)cyclohexanecarboxamide;cyclohexane;4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828290
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901298
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
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one
CID 144901409
N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 118010497
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine
CID 144825445
5-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391990
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70276605
tert-butyl N-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]carbamate
CID 59262979

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide (CID 144828410) is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is COc1cccc(-c2nc(-c3ccc(N4CCS(=O)CC4)cc3)co2)c1.N#CC1(NC(=O)C2CCCCC2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is VCEJIYXJUAXQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S.C11H16N2O/c1-24-18-4-2-3-16(13-18)20-21-19(14-25-20)15-5-7-17(8-6-15)22-9-11-26(23)12-10-22;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h2-8,13-14H,9-12H2,1H3;9H,1-7H2,(H,13,14).
What are the key properties of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide?
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 560.72 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 144828410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).