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

C32H45N3O3S — CID 118185662

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

5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide (PubChem CID 118185662) has the molecular formula C32H45N3O3S and a molecular weight of 551.80 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 118185662
• Molecular Formula: C32H45N3O3S
• Molecular Weight: 551.80 g/mol
• Exact Mass: 551.32
• IUPAC Name: 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
• SMILES: CC(C)(C)c1cc(-c2sc(C(=O)NCC3(C(N)=O)CCOCC3)nc2CC2CCCCC2)cc(C2(C)CC2)c1
• InChI: InChI=1S/C32H45N3O3S/c1-30(2,3)23-17-22(18-24(19-23)31(4)10-11-31)26-25(16-21-8-6-5-7-9-21)35-28(39-26)27(36)34-20-32(29(33)37)12-14-38-15-13-32/h17-19,21H,5-16,20H2,1-4H3,(H2,33,37)(H,34,36)
• InChIKey: HMCLBVIKHZWRTC-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.80
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide (CID 118185662) is 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide is CC(C)(C)c1cc(-c2sc(C(=O)NCC3(C(N)=O)CCOCC3)nc2CC2CCCCC2)cc(C2(C)CC2)c1.

What is the InChIKey of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?

The InChIKey is HMCLBVIKHZWRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O3S/c1-30(2,3)23-17-22(18-24(19-23)31(4)10-11-31)26-25(16-21-8-6-5-7-9-21)35-28(39-26)27(36)34-20-32(29(33)37)12-14-38-15-13-32/h17-19,21H,5-16,20H2,1-4H3,(H2,33,37)(H,34,36).

What are the key properties of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?

5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 551.80 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 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]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).