(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

C19H16ClN3O5S3 — CID 41398075

IUPAC(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H16ClN3O5S3/c20-16-5-6-17(30-16)31(25,26)23-7-1-2-13(23)18(24)22-19-21-12(9-29-19)11-3-4-14-15(8-11)28-10-27-14/h3-6,8-9,13H,1-2,7,10H2,(H,21,22,24)/t13-/m0/s1
InChIKeyCIVONVRXOGJCOS-ZDUSSCGKSA-N
MW498.01 g/mol
LogP4.05
Rot. Bonds5

About (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 41398075) has the molecular formula C19H16ClN3O5S3 and a molecular weight of 498.01 g/mol. Its IUPAC name is (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
PubChem CID41398075
Molecular FormulaC19H16ClN3O5S3
Molecular Weight498.01 g/mol
Exact Mass496.99
IUPAC Name(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H16ClN3O5S3/c20-16-5-6-17(30-16)31(25,26)23-7-1-2-13(23)18(24)22-19-21-12(9-29-19)11-3-4-14-15(8-11)28-10-27-14/h3-6,8-9,13H,1-2,7,10H2,(H,21,22,24)/t13-/m0/s1
InChIKeyCIVONVRXOGJCOS-ZDUSSCGKSA-N
XLogP4.05
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16830878
(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376218
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27376221
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 16826619
(2R)-N-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 27555576
methyl 4-[2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carbonyl]amino]-1,3-thiazol-4-yl]benzoate
CID 16826657
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 16826666
(2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 31290226
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 16826697
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830697
3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 155954340
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861544

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (CID 41398075) is (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is CIVONVRXOGJCOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16ClN3O5S3/c20-16-5-6-17(30-16)31(25,26)23-7-1-2-13(23)18(24)22-19-21-12(9-29-19)11-3-4-14-15(8-11)28-10-27-14/h3-6,8-9,13H,1-2,7,10H2,(H,21,22,24)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 498.01 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 41398075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).