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

C32H47N3O3S — CID 118188735

IUPAC5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide
SMILESCC(O)C(=O)NC(C)(C)CNC(=O)c1nc(CC2CCCCC2)c(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)s1
InChIInChI=1S/C32H47N3O3S/c1-20(36)27(37)35-31(5,6)19-33-28(38)29-34-25(15-21-11-9-8-10-12-21)26(39-29)22-16-23(30(2,3)4)18-24(17-22)32(7)13-14-32/h16-18,20-21,36H,8-15,19H2,1-7H3,(H,33,38)(H,35,37)
InChIKeyPLFTWESWIJEIPW-UHFFFAOYSA-N
MW553.81 g/mol
LogP6.29
Rot. Bonds9

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

5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide (PubChem CID 118188735) has the molecular formula C32H47N3O3S and a molecular weight of 553.81 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide
PubChem CID118188735
Molecular FormulaC32H47N3O3S
Molecular Weight553.81 g/mol
Exact Mass553.33
IUPAC Name5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide
SMILESCC(O)C(=O)NC(C)(C)CNC(=O)c1nc(CC2CCCCC2)c(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)s1
InChIInChI=1S/C32H47N3O3S/c1-20(36)27(37)35-31(5,6)19-33-28(38)29-34-25(15-21-11-9-8-10-12-21)26(39-29)22-16-23(30(2,3)4)18-24(17-22)32(7)13-14-32/h16-18,20-21,36H,8-15,19H2,1-7H3,(H,33,38)(H,35,37)
InChIKeyPLFTWESWIJEIPW-UHFFFAOYSA-N
XLogP6.29
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.81
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide (CID 118188735) is 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide is CC(O)C(=O)NC(C)(C)CNC(=O)c1nc(CC2CCCCC2)c(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)s1.
What is the InChIKey of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide?
The InChIKey is PLFTWESWIJEIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O3S/c1-20(36)27(37)35-31(5,6)19-33-28(38)29-34-25(15-21-11-9-8-10-12-21)26(39-29)22-16-23(30(2,3)4)18-24(17-22)32(7)13-14-32/h16-18,20-21,36H,8-15,19H2,1-7H3,(H,33,38)(H,35,37).
What are the key properties of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide?
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide has a molecular weight of 553.81 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118188735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).