(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

C30H33F3N4O4S — CID 144825436

IUPAC(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
SMILESN#CC1(NC(=O)[C@H]2CCCC(F)(F)C2)CC1.O=S1(=O)CCN(c2ccc(-c3cnc(-c4ccc(F)cc4)o3)cc2)CC1.[H][H]
InChIInChI=1S/C19H17FN2O3S.C11H14F2N2O.H2/c20-16-5-1-15(2-6-16)19-21-13-18(25-19)14-3-7-17(8-4-14)22-9-11-26(23,24)12-10-22;12-11(13)3-1-2-8(6-11)9(16)15-10(7-14)4-5-10;/h1-8,13H,9-12H2;8H,1-6H2,(H,15,16);1H/t;8-;/m.0./s1
InChIKeyWJPVIQZXRQVRTB-JGUUTJLBSA-N
MW602.68 g/mol
LogP5.61
Rot. Bonds5

About (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

(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 (PubChem CID 144825436) has the molecular formula C30H33F3N4O4S and a molecular weight of 602.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144825436
Molecular FormulaC30H33F3N4O4S
Molecular Weight602.68 g/mol
Exact Mass602.22
IUPAC Name(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
SMILESN#CC1(NC(=O)[C@H]2CCCC(F)(F)C2)CC1.O=S1(=O)CCN(c2ccc(-c3cnc(-c4ccc(F)cc4)o3)cc2)CC1.[H][H]
InChIInChI=1S/C19H17FN2O3S.C11H14F2N2O.H2/c20-16-5-1-15(2-6-16)19-21-13-18(25-19)14-3-7-17(8-4-14)22-9-11-26(23,24)12-10-22;12-11(13)3-1-2-8(6-11)9(16)15-10(7-14)4-5-10;/h1-8,13H,9-12H2;8H,1-6H2,(H,15,16);1H/t;8-;/m.0./s1
InChIKeyWJPVIQZXRQVRTB-JGUUTJLBSA-N
XLogP5.61
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 118011070
N-(1-cyanocyclopropyl)-3,3-difluorocyclohexane-1-carboxamide;4-[4-[5-(difluoromethyl)-1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901345
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine
CID 144825445
N-(1-cyanocyclopropyl)-2-[5-(difluoromethyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)pyrazol-3-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 123859288
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
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 118011237
2-[1-(5-chloro-2-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]-N-(1-cyanocyclopropyl)-4,4-difluorocyclohexane-1-carboxamide
CID 123646663
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(5-fluoro-2-pyridinyl)-5-(hydroxymethyl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 123326958
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[1-(2,5-difluoro-3-pyridinyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexane-1-carboxamide
CID 118309423
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144901298
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 123349177
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1(NC(=O)[C@H]2CCCC(F)(F)C2)CC1.O=S1(=O)CCN(c2ccc(-c3cnc(-c4ccc(F)cc4)o3)cc2)CC1.[H][H].
What is the InChIKey of (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?
The InChIKey is WJPVIQZXRQVRTB-JGUUTJLBSA-N. The full InChI is InChI=1S/C19H17FN2O3S.C11H14F2N2O.H2/c20-16-5-1-15(2-6-16)19-21-13-18(25-19)14-3-7-17(8-4-14)22-9-11-26(23,24)12-10-22;12-11(13)3-1-2-8(6-11)9(16)15-10(7-14)4-5-10;/h1-8,13H,9-12H2;8H,1-6H2,(H,15,16);1H/t;8-;/m.0./s1.
What are the key properties of (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?
(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 has a molecular weight of 602.68 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144825436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).