N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide

C32H33N5O4S — CID 122235220

IUPACN-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)Oc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc(-c2cccc(C(=O)Nc3ccccc3)c2)n1
InChIInChI=1S/C32H33N5O4S/c1-21(2)41-28-19-24(32(40)37-16-14-36(3)15-17-37)12-13-26(28)34-30(39)27-20-42-31(35-27)23-9-7-8-22(18-23)29(38)33-25-10-5-4-6-11-25/h4-13,18-21H,14-17H2,1-3H3,(H,33,38)(H,34,39)
InChIKeyCKGXWWJPWNFXBV-UHFFFAOYSA-N
MW583.71 g/mol
LogP5.49
Rot. Bonds8

About N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide

N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 122235220) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID122235220
Molecular FormulaC32H33N5O4S
Molecular Weight583.71 g/mol
Exact Mass583.23
IUPAC NameN-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)Oc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc(-c2cccc(C(=O)Nc3ccccc3)c2)n1
InChIInChI=1S/C32H33N5O4S/c1-21(2)41-28-19-24(32(40)37-16-14-36(3)15-17-37)12-13-26(28)34-30(39)27-20-42-31(35-27)23-9-7-8-22(18-23)29(38)33-25-10-5-4-6-11-25/h4-13,18-21H,14-17H2,1-3H3,(H,33,38)(H,34,39)
InChIKeyCKGXWWJPWNFXBV-UHFFFAOYSA-N
XLogP5.49
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide (CID 122235220) is N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide is CC(C)Oc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc(-c2cccc(C(=O)Nc3ccccc3)c2)n1.
What is the InChIKey of N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CKGXWWJPWNFXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-21(2)41-28-19-24(32(40)37-16-14-36(3)15-17-37)12-13-26(28)34-30(39)27-20-42-31(35-27)23-9-7-8-22(18-23)29(38)33-25-10-5-4-6-11-25/h4-13,18-21H,14-17H2,1-3H3,(H,33,38)(H,34,39).
What are the key properties of N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide?
N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazine-1-carbonyl)-2-propan-2-yloxyphenyl]-2-[3-(phenylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122235220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).