2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide

C20H24ClN3O3S2 — CID 10204465

IUPAC2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)NC(Cc1cscn1)C(=O)N1CCCCC1CO
InChIInChI=1S/C20H24ClN3O3S2/c21-14-4-6-17(7-5-14)29-12-19(26)23-18(9-15-11-28-13-22-15)20(27)24-8-2-1-3-16(24)10-25/h4-7,11,13,16,18,25H,1-3,8-10,12H2,(H,23,26)
InChIKeyPKEIODXMUXMWPP-UHFFFAOYSA-N
MW454.02 g/mol
LogP2.99
Rot. Bonds8

About 2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide (PubChem CID 10204465) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide
PubChem CID10204465
Molecular FormulaC20H24ClN3O3S2
Molecular Weight454.02 g/mol
Exact Mass453.09
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)NC(Cc1cscn1)C(=O)N1CCCCC1CO
InChIInChI=1S/C20H24ClN3O3S2/c21-14-4-6-17(7-5-14)29-12-19(26)23-18(9-15-11-28-13-22-15)20(27)24-8-2-1-3-16(24)10-25/h4-7,11,13,16,18,25H,1-3,8-10,12H2,(H,23,26)
InChIKeyPKEIODXMUXMWPP-UHFFFAOYSA-N
XLogP2.99
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 10115912
2-(4-chlorophenyl)sulfanyl-N-cyclododecylacetamide
CID 19203546
(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11180170
(2S)-N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 174386227
(2R)-N-[(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 99698023
N'-[2-(4-chlorophenyl)sulfanylacetyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carbohydrazide
CID 55738775
[2-(hydroxymethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63024249
4-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole
CID 91538393
2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421418
2-ethyl-1-[2-(hydroxymethyl)piperidin-1-yl]butan-1-one
CID 43429060
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
CID 3344808
N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958699

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide (CID 10204465) is 2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide is O=C(CSc1ccc(Cl)cc1)NC(Cc1cscn1)C(=O)N1CCCCC1CO.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide?
The InChIKey is PKEIODXMUXMWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S2/c21-14-4-6-17(7-5-14)29-12-19(26)23-18(9-15-11-28-13-22-15)20(27)24-8-2-1-3-16(24)10-25/h4-7,11,13,16,18,25H,1-3,8-10,12H2,(H,23,26).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide has a molecular weight of 454.02 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[1-[2-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]acetamide is sourced from PubChem (CID 10204465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).