[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate

C21H22ClN3O5S2 — CID 41071855

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)n1
InChIInChI=1S/C21H22ClN3O5S2/c1-13-4-3-7-25(10-13)32(28,29)19-8-15(5-6-17(19)22)21(27)30-11-18(26)16(9-23)20-24-14(2)12-31-20/h5-6,8,12-13,16H,3-4,7,10-11H2,1-2H3/t13-,16-/m0/s1
InChIKeyUAUZOUZCEZYAGG-BBRMVZONSA-N
MW496.01 g/mol
LogP3.56
Rot. Bonds7

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 41071855) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID41071855
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)n1
InChIInChI=1S/C21H22ClN3O5S2/c1-13-4-3-7-25(10-13)32(28,29)19-8-15(5-6-17(19)22)21(27)30-11-18(26)16(9-23)20-24-14(2)12-31-20/h5-6,8,12-13,16H,3-4,7,10-11H2,1-2H3/t13-,16-/m0/s1
InChIKeyUAUZOUZCEZYAGG-BBRMVZONSA-N
XLogP3.56
TPSA117.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 24530164
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
[2-(1-adamantyl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3887722
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504066
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 2609330
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16577398
(4-cyanophenyl)methyl 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504086
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 42984993
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 8941142
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 55313713
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16592158

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate (CID 41071855) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is UAUZOUZCEZYAGG-BBRMVZONSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c1-13-4-3-7-25(10-13)32(28,29)19-8-15(5-6-17(19)22)21(27)30-11-18(26)16(9-23)20-24-14(2)12-31-20/h5-6,8,12-13,16H,3-4,7,10-11H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 496.01 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 41071855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).