(2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide

C19H23ClN4O5S3 — CID 25069586

IUPAC(2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
SMILESO=C(Nc1ncc(Cl)s1)[C@@H](CC1CCOCC1)N1CCN(S(=O)(=O)c2cccs2)CC1=O
InChIInChI=1S/C19H23ClN4O5S3/c20-15-11-21-19(31-15)22-18(26)14(10-13-3-7-29-8-4-13)24-6-5-23(12-16(24)25)32(27,28)17-2-1-9-30-17/h1-2,9,11,13-14H,3-8,10,12H2,(H,21,22,26)/t14-/m1/s1
InChIKeyYRCMOGDWCJZTJR-CQSZACIVSA-N
MW519.07 g/mol
LogP2.51
Rot. Bonds7

About (2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide

(2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide (PubChem CID 25069586) has the molecular formula C19H23ClN4O5S3 and a molecular weight of 519.07 g/mol. Its IUPAC name is (2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
PubChem CID25069586
Molecular FormulaC19H23ClN4O5S3
Molecular Weight519.07 g/mol
Exact Mass518.05
IUPAC Name(2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
SMILESO=C(Nc1ncc(Cl)s1)[C@@H](CC1CCOCC1)N1CCN(S(=O)(=O)c2cccs2)CC1=O
InChIInChI=1S/C19H23ClN4O5S3/c20-15-11-21-19(31-15)22-18(26)14(10-13-3-7-29-8-4-13)24-6-5-23(12-16(24)25)32(27,28)17-2-1-9-30-17/h1-2,9,11,13-14H,3-8,10,12H2,(H,21,22,26)/t14-/m1/s1
InChIKeyYRCMOGDWCJZTJR-CQSZACIVSA-N
XLogP2.51
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(1-benzothiophen-2-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 76585028
2-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-2-oxopiperazin-1-yl]-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 76585051
(2S)-3-cyclohexyl-2-(2-oxo-4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 25071822
(2S)-3-cyclohexyl-2-[2-oxo-4-(pyrazol-1-ylmethylsulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 71579837
3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 87418701
(2S)-3-cyclohexyl-2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 25069903
2-(5-chloro-4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 76587215
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide
CID 142933258
N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide
CID 18402205
(2R)-2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24957757
2-(3-chloro-4-cyclopropylsulfonyl-6-methyl-2-oxo-1-pyridinyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexylpropanamide
CID 76587238
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094198

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide (CID 25069586) is (2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide is O=C(Nc1ncc(Cl)s1)[C@@H](CC1CCOCC1)N1CCN(S(=O)(=O)c2cccs2)CC1=O.
What is the InChIKey of (2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is YRCMOGDWCJZTJR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23ClN4O5S3/c20-15-11-21-19(31-15)22-18(26)14(10-13-3-7-29-8-4-13)24-6-5-23(12-16(24)25)32(27,28)17-2-1-9-30-17/h1-2,9,11,13-14H,3-8,10,12H2,(H,21,22,26)/t14-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
(2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 519.07 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-(2-oxo-4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 25069586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).