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

C27H31N7O4S — CID 69363527

IUPAC5-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1-c1sc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)nc1C(N)=O
InChIInChI=1S/C27H31N7O4S/c1-38-20-6-5-18(24(28)35)16-19(20)23-22(25(29)36)31-26(39-23)17-7-10-33(11-8-17)27(37)34-14-12-32(13-15-34)21-4-2-3-9-30-21/h2-6,9,16-17H,7-8,10-15H2,1H3,(H2,28,35)(H2,29,36)
InChIKeyRSTPRBUEAOXJOE-UHFFFAOYSA-N
MW549.66 g/mol
LogP2.53
Rot. Bonds6

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

5-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 69363527) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 5-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID69363527
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC Name5-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(N)=O)cc1-c1sc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)nc1C(N)=O
InChIInChI=1S/C27H31N7O4S/c1-38-20-6-5-18(24(28)35)16-19(20)23-22(25(29)36)31-26(39-23)17-7-10-33(11-8-17)27(37)34-14-12-32(13-15-34)21-4-2-3-9-30-21/h2-6,9,16-17H,7-8,10-15H2,1H3,(H2,28,35)(H2,29,36)
InChIKeyRSTPRBUEAOXJOE-UHFFFAOYSA-N
XLogP2.53
TPSA147.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 69363527) is 5-(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 5-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-(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)cc1-c1sc(C2CCN(C(=O)N3CCN(c4ccccn4)CC3)CC2)nc1C(N)=O.
What is the InChIKey of 5-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is RSTPRBUEAOXJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-38-20-6-5-18(24(28)35)16-19(20)23-22(25(29)36)31-26(39-23)17-7-10-33(11-8-17)27(37)34-14-12-32(13-15-34)21-4-2-3-9-30-21/h2-6,9,16-17H,7-8,10-15H2,1H3,(H2,28,35)(H2,29,36).
What are the key properties of 5-(5-carbamoyl-2-methoxyphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
5-(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 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(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 69363527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).