2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide

C21H23N3O3S2 — CID 86933068

IUPAC2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CS(=O)(=O)CCCc1ccccc1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C21H23N3O3S2/c1-16(21-24-19(14-28-21)18-9-11-22-12-10-18)23-20(25)15-29(26,27)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,16H,5,8,13,15H2,1H3,(H,23,25)
InChIKeyDDVMHRXKDJMJND-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.43
Rot. Bonds9

About 2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide

2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide (PubChem CID 86933068) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
PubChem CID86933068
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
SMILESCC(NC(=O)CS(=O)(=O)CCCc1ccccc1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C21H23N3O3S2/c1-16(21-24-19(14-28-21)18-9-11-22-12-10-18)23-20(25)15-29(26,27)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,16H,5,8,13,15H2,1H3,(H,23,25)
InChIKeyDDVMHRXKDJMJND-UHFFFAOYSA-N
XLogP3.43
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 95760159
8-oxo-N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]nonanamide
CID 97089517
1,1-diethyl-3-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
CID 95760758
2-(3-methylbutylsulfanyl)-N-[(1R)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 95337620
2-(3-methylbutylsulfanyl)-N-[(1S)-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 95337619
2-(3-phenylpropylsulfonyl)-N-(2,2,2-trifluoro-1-phenylethyl)acetamide
CID 55794751
3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 122001267
2-(cyclopropylmethylamino)-N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 119778952
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(3-phenylpropylsulfonyl)acetamide
CID 55687249
4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide
CID 86933082
1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide
CID 86945618
2-[(4-chlorophenyl)methylcarbamoylamino]-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 86935950

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide (CID 86933068) is 2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide is CC(NC(=O)CS(=O)(=O)CCCc1ccccc1)c1nc(-c2ccncc2)cs1.
What is the InChIKey of 2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
The InChIKey is DDVMHRXKDJMJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-16(21-24-19(14-28-21)18-9-11-22-12-10-18)23-20(25)15-29(26,27)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14,16H,5,8,13,15H2,1H3,(H,23,25).
What are the key properties of 2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide?
2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide has a molecular weight of 429.57 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 86933068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).