2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide

C22H24N4O3S2 — CID 138673665

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide
SMILESCC(C)C(C(=O)Nc1ccc(-c2cccnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H24N4O3S2/c1-14(2)20(19-13-30-22(25-19)26-31(28,29)18-9-10-18)21(27)24-17-7-5-15(6-8-17)16-4-3-11-23-12-16/h3-8,11-14,18,20H,9-10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyANLZTVCKIOVKJD-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.49
Rot. Bonds8

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide (PubChem CID 138673665) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide
PubChem CID138673665
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide
SMILESCC(C)C(C(=O)Nc1ccc(-c2cccnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H24N4O3S2/c1-14(2)20(19-13-30-22(25-19)26-31(28,29)18-9-10-18)21(27)24-17-7-5-15(6-8-17)16-4-3-11-23-12-16/h3-8,11-14,18,20H,9-10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyANLZTVCKIOVKJD-UHFFFAOYSA-N
XLogP4.49
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide (CID 138673665) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide is CC(C)C(C(=O)Nc1ccc(-c2cccnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide?
The InChIKey is ANLZTVCKIOVKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-14(2)20(19-13-30-22(25-19)26-31(28,29)18-9-10-18)21(27)24-17-7-5-15(6-8-17)16-4-3-11-23-12-16/h3-8,11-14,18,20H,9-10H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide has a molecular weight of 456.59 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-3-methyl-N-(4-pyridin-3-ylphenyl)butanamide is sourced from PubChem (CID 138673665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).