N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole

C29H32FN5OS2 — CID 144825555

IUPACN-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole
SMILESCSC1CN(c2ccc(-c3cnc(-c4cncc(F)c4)s3)cc2)C1.N#CC1(NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C18H16FN3S2.C11H16N2O/c1-23-16-10-22(11-16)15-4-2-12(3-5-15)17-9-21-18(24-17)13-6-14(19)8-20-7-13;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h2-9,16H,10-11H2,1H3;9H,1-7H2,(H,13,14)
InChIKeyBMRSHYABTQUFLC-UHFFFAOYSA-N
MW549.74 g/mol
LogP6.30
Rot. Bonds6

About N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole

N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole (PubChem CID 144825555) has the molecular formula C29H32FN5OS2 and a molecular weight of 549.74 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole
PubChem CID144825555
Molecular FormulaC29H32FN5OS2
Molecular Weight549.74 g/mol
Exact Mass549.20
IUPAC NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole
SMILESCSC1CN(c2ccc(-c3cnc(-c4cncc(F)c4)s3)cc2)C1.N#CC1(NC(=O)C2CCCCC2)CC1
InChIInChI=1S/C18H16FN3S2.C11H16N2O/c1-23-16-10-22(11-16)15-4-2-12(3-5-15)17-9-21-18(24-17)13-6-14(19)8-20-7-13;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h2-9,16H,10-11H2,1H3;9H,1-7H2,(H,13,14)
InChIKeyBMRSHYABTQUFLC-UHFFFAOYSA-N
XLogP6.30
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine
CID 144825445
(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
CID 118008928
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
4-[4-[1-(3-chloro-5-fluoro-2-pyridinyl)pyrazol-4-yl]phenyl]-1,4-thiazinane 1-oxide;N-(1-cyanocyclopropyl)cyclohexanecarboxamide
CID 144901300
4-[4-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]phenyl]thiomorpholine
CID 144828116
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-[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
2-[2-(5-chloro-3-pyridinyl)-5-[4-(4,4-dioxo-4λ6-thia-7-azaspiro[2.5]octan-7-yl)phenyl]-1,3-thiazol-4-yl]-N-(1-cyanocyclopropyl)cyclohexane-1-carboxamide
CID 123843292
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828410
N-(1-cyanocyclooctyl)cyclohexanecarboxamide
CID 54904581

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole?
The IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole (CID 144825555) is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole.
What is the SMILES notation for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole?
The canonical SMILES for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole is CSC1CN(c2ccc(-c3cnc(-c4cncc(F)c4)s3)cc2)C1.N#CC1(NC(=O)C2CCCCC2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole?
The InChIKey is BMRSHYABTQUFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3S2.C11H16N2O/c1-23-16-10-22(11-16)15-4-2-12(3-5-15)17-9-21-18(24-17)13-6-14(19)8-20-7-13;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h2-9,16H,10-11H2,1H3;9H,1-7H2,(H,13,14).
What are the key properties of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole?
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole has a molecular weight of 549.74 g/mol, XLogP of 6.30, 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;2-(5-fluoro-3-pyridinyl)-5-[4-(3-methylsulfanylazetidin-1-yl)phenyl]-1,3-thiazole is sourced from PubChem (CID 144825555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).