N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C27H31N7O4S — CID 3731953

IUPACN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1
InChIInChI=1S/C27H31N7O4S/c1-38-22-6-5-19(24(28)35)16-20(22)30-25(36)21-17-39-26(31-21)18-7-10-33(11-8-18)27(37)34-14-12-32(13-15-34)23-4-2-3-9-29-23/h2-6,9,16-18H,7-8,10-15H2,1H3,(H2,28,35)(H,30,36)
InChIKeyIOSOXDFCHIKIMV-UHFFFAOYSA-N
MW549.66 g/mol
LogP3.02
Rot. Bonds6

About N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3731953) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3731953
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC NameN-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1
InChIInChI=1S/C27H31N7O4S/c1-38-22-6-5-19(24(28)35)16-20(22)30-25(36)21-17-39-26(31-21)18-7-10-33(11-8-18)27(37)34-14-12-32(13-15-34)23-4-2-3-9-29-23/h2-6,9,16-18H,7-8,10-15H2,1H3,(H2,28,35)(H,30,36)
InChIKeyIOSOXDFCHIKIMV-UHFFFAOYSA-N
XLogP3.02
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3731953) is N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(N)=O)cc1NC(=O)c1csc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)n1.
What is the InChIKey of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is IOSOXDFCHIKIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-38-22-6-5-19(24(28)35)16-20(22)30-25(36)21-17-39-26(31-21)18-7-10-33(11-8-18)27(37)34-14-12-32(13-15-34)23-4-2-3-9-29-23/h2-6,9,16-18H,7-8,10-15H2,1H3,(H2,28,35)(H,30,36).
What are the key properties of N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3731953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).