N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide

C34H42N6O3S — CID 42725728

About N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide (PubChem CID 42725728) has the molecular formula C34H42N6O3S and a molecular weight of 614.82 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 42725728
• Molecular Formula: C34H42N6O3S
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.30
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide
• SMILES: CCc1c(C(=O)N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)C(C)C2)cnn1-c1nc(-c2cccc(OC)c2)cs1
• InChI: InChI=1S/C34H42N6O3S/c1-8-30-28(18-35-40(30)34-36-29(20-44-34)24-11-9-12-25(17-24)43-7)32(41)38-15-16-39(23(6)19-38)33(42)37-31-26(21(2)3)13-10-14-27(31)22(4)5/h9-14,17-18,20-23H,8,15-16,19H2,1-7H3,(H,37,42)
• InChIKey: BJFFIHBQXMOFHH-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide (CID 42725728) is N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide is CCc1c(C(=O)N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)C(C)C2)cnn1-c1nc(-c2cccc(OC)c2)cs1.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide?

The InChIKey is BJFFIHBQXMOFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3S/c1-8-30-28(18-35-40(30)34-36-29(20-44-34)24-11-9-12-25(17-24)43-7)32(41)38-15-16-39(23(6)19-38)33(42)37-31-26(21(2)3)13-10-14-27(31)22(4)5/h9-14,17-18,20-23H,8,15-16,19H2,1-7H3,(H,37,42).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide?

N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 614.82 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42725728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).