5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide

C28H38N2OS2 — CID 118186038

IUPAC5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1cc(-c2sc(C(=O)NC3CSC3)nc2CC2CCCCC2)cc(C2(C)CC2)c1
InChIInChI=1S/C28H38N2OS2/c1-27(2,3)20-13-19(14-21(15-20)28(4)10-11-28)24-23(12-18-8-6-5-7-9-18)30-26(33-24)25(31)29-22-16-32-17-22/h13-15,18,22H,5-12,16-17H2,1-4H3,(H,29,31)
InChIKeyNYRDWWAORBCBRU-UHFFFAOYSA-N
MW482.76 g/mol
LogP7.13
Rot. Bonds6

About 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide

5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118186038) has the molecular formula C28H38N2OS2 and a molecular weight of 482.76 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide
PubChem CID118186038
Molecular FormulaC28H38N2OS2
Molecular Weight482.76 g/mol
Exact Mass482.24
IUPAC Name5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1cc(-c2sc(C(=O)NC3CSC3)nc2CC2CCCCC2)cc(C2(C)CC2)c1
InChIInChI=1S/C28H38N2OS2/c1-27(2,3)20-13-19(14-21(15-20)28(4)10-11-28)24-23(12-18-8-6-5-7-9-18)30-26(33-24)25(31)29-22-16-32-17-22/h13-15,18,22H,5-12,16-17H2,1-4H3,(H,29,31)
InChIKeyNYRDWWAORBCBRU-UHFFFAOYSA-N
XLogP7.13
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]-1-methylcyclobutane-1-carboxylic acid
CID 118185903
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide
CID 118188735
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118185662
3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185729
5-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186007
N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide
CID 118185745
5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188732
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 144567384
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide
CID 118186093
4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185827
5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186033
4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide
CID 118160562

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide (CID 118186038) is 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide is CC(C)(C)c1cc(-c2sc(C(=O)NC3CSC3)nc2CC2CCCCC2)cc(C2(C)CC2)c1.
What is the InChIKey of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is NYRDWWAORBCBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2OS2/c1-27(2,3)20-13-19(14-21(15-20)28(4)10-11-28)24-23(12-18-8-6-5-7-9-18)30-26(33-24)25(31)29-22-16-32-17-22/h13-15,18,22H,5-12,16-17H2,1-4H3,(H,29,31).
What are the key properties of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide?
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 482.76 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118186038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).