N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide

C24H26N6O4S2 — CID 59332476

IUPACN-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide
SMILESCS(=O)(=O)NC1CCN(c2ncccc2NC(=O)c2csc(N3CCc4ccccc4C3=O)n2)CC1
InChIInChI=1S/C24H26N6O4S2/c1-36(33,34)28-17-9-12-29(13-10-17)21-19(7-4-11-25-21)26-22(31)20-15-35-24(27-20)30-14-8-16-5-2-3-6-18(16)23(30)32/h2-7,11,15,17,28H,8-10,12-14H2,1H3,(H,26,31)
InChIKeyFLQDNZSTVXLXRH-UHFFFAOYSA-N
MW526.64 g/mol
LogP2.51
Rot. Bonds6

About N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide

N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 59332476) has the molecular formula C24H26N6O4S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID59332476
Molecular FormulaC24H26N6O4S2
Molecular Weight526.64 g/mol
Exact Mass526.15
IUPAC NameN-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide
SMILESCS(=O)(=O)NC1CCN(c2ncccc2NC(=O)c2csc(N3CCc4ccccc4C3=O)n2)CC1
InChIInChI=1S/C24H26N6O4S2/c1-36(33,34)28-17-9-12-29(13-10-17)21-19(7-4-11-25-21)26-22(31)20-15-35-24(27-20)30-14-8-16-5-2-3-6-18(16)23(30)32/h2-7,11,15,17,28H,8-10,12-14H2,1H3,(H,26,31)
InChIKeyFLQDNZSTVXLXRH-UHFFFAOYSA-N
XLogP2.51
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide (CID 59332476) is N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide is CS(=O)(=O)NC1CCN(c2ncccc2NC(=O)c2csc(N3CCc4ccccc4C3=O)n2)CC1.
What is the InChIKey of N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is FLQDNZSTVXLXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S2/c1-36(33,34)28-17-9-12-29(13-10-17)21-19(7-4-11-25-21)26-22(31)20-15-35-24(27-20)30-14-8-16-5-2-3-6-18(16)23(30)32/h2-7,11,15,17,28H,8-10,12-14H2,1H3,(H,26,31).
What are the key properties of N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide?
N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(methanesulfonamido)piperidin-1-yl]-3-pyridinyl]-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).