N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H27N7O2S2 — CID 59208667

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)n(-c2ncccc2NC(=O)c2csc(C3CCN(C(=O)CSc4ccncc4)CC3)n2)n1
InChIInChI=1S/C26H27N7O2S2/c1-17-14-18(2)33(31-17)24-21(4-3-9-28-24)29-25(35)22-15-37-26(30-22)19-7-12-32(13-8-19)23(34)16-36-20-5-10-27-11-6-20/h3-6,9-11,14-15,19H,7-8,12-13,16H2,1-2H3,(H,29,35)
InChIKeyBGFSJQKGEMHOOY-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.49
Rot. Bonds7

About N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 59208667) has the molecular formula C26H27N7O2S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID59208667
Molecular FormulaC26H27N7O2S2
Molecular Weight533.68 g/mol
Exact Mass533.17
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)n(-c2ncccc2NC(=O)c2csc(C3CCN(C(=O)CSc4ccncc4)CC3)n2)n1
InChIInChI=1S/C26H27N7O2S2/c1-17-14-18(2)33(31-17)24-21(4-3-9-28-24)29-25(35)22-15-37-26(30-22)19-7-12-32(13-8-19)23(34)16-36-20-5-10-27-11-6-20/h3-6,9-11,14-15,19H,7-8,12-13,16H2,1-2H3,(H,29,35)
InChIKeyBGFSJQKGEMHOOY-UHFFFAOYSA-N
XLogP4.49
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 59208667) is N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1cc(C)n(-c2ncccc2NC(=O)c2csc(C3CCN(C(=O)CSc4ccncc4)CC3)n2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is BGFSJQKGEMHOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S2/c1-17-14-18(2)33(31-17)24-21(4-3-9-28-24)29-25(35)22-15-37-26(30-22)19-7-12-32(13-8-19)23(34)16-36-20-5-10-27-11-6-20/h3-6,9-11,14-15,19H,7-8,12-13,16H2,1-2H3,(H,29,35).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 533.68 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).