N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

C26H28N8OS — CID 59332010

IUPACN-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-n2cc(-c3cccc(N4CCCC4)c3)cn2)n1
InChIInChI=1S/C26H28N8OS/c35-25(30-22-16-28-7-6-24(22)33-12-8-27-9-13-33)23-18-36-26(31-23)34-17-20(15-29-34)19-4-3-5-21(14-19)32-10-1-2-11-32/h3-7,14-18,27H,1-2,8-13H2,(H,30,35)
InChIKeySNXPLCLHLQJIRE-UHFFFAOYSA-N
MW500.63 g/mol
LogP3.65
Rot. Bonds6

About N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59332010) has the molecular formula C26H28N8OS and a molecular weight of 500.63 g/mol. Its IUPAC name is N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID59332010
Molecular FormulaC26H28N8OS
Molecular Weight500.63 g/mol
Exact Mass500.21
IUPAC NameN-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-n2cc(-c3cccc(N4CCCC4)c3)cn2)n1
InChIInChI=1S/C26H28N8OS/c35-25(30-22-16-28-7-6-24(22)33-12-8-27-9-13-33)23-18-36-26(31-23)34-17-20(15-29-34)19-4-3-5-21(14-19)32-10-1-2-11-32/h3-7,14-18,27H,1-2,8-13H2,(H,30,35)
InChIKeySNXPLCLHLQJIRE-UHFFFAOYSA-N
XLogP3.65
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (CID 59332010) is N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2cc(-c3cccc(N4CCCC4)c3)cn2)n1.
What is the InChIKey of N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is SNXPLCLHLQJIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS/c35-25(30-22-16-28-7-6-24(22)33-12-8-27-9-13-33)23-18-36-26(31-23)34-17-20(15-29-34)19-4-3-5-21(14-19)32-10-1-2-11-32/h3-7,14-18,27H,1-2,8-13H2,(H,30,35).
What are the key properties of N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).