(2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

C18H23N3O3S3 — CID 33039226

IUPAC(2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)s1
InChIInChI=1S/C18H23N3O3S3/c1-11-5-7-13-15(10-11)26-18(19-13)20-17(22)14-4-3-9-21(14)27(23,24)16-8-6-12(2)25-16/h6,8,11,14H,3-5,7,9-10H2,1-2H3,(H,19,20,22)/t11-,14+/m0/s1
InChIKeyPIRPSPDFOGWPJW-SMDDNHRTSA-N
MW425.60 g/mol
LogP3.43
Rot. Bonds4

About (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

(2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 33039226) has the molecular formula C18H23N3O3S3 and a molecular weight of 425.60 g/mol. Its IUPAC name is (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
PubChem CID33039226
Molecular FormulaC18H23N3O3S3
Molecular Weight425.60 g/mol
Exact Mass425.09
IUPAC Name(2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)s1
InChIInChI=1S/C18H23N3O3S3/c1-11-5-7-13-15(10-11)26-18(19-13)20-17(22)14-4-3-9-21(14)27(23,24)16-8-6-12(2)25-16/h6,8,11,14H,3-5,7,9-10H2,1-2H3,(H,19,20,22)/t11-,14+/m0/s1
InChIKeyPIRPSPDFOGWPJW-SMDDNHRTSA-N
XLogP3.43
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 41398055
1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 2948520
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-2-carboxamide
CID 44976189
N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41397830
N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
(2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 39951506
(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41166645
N-[5-(dimethylamino)-2-pyridinyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 60600192
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
CID 47199587
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44975979
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43063466
1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16828552

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (CID 33039226) is (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)s1.
What is the InChIKey of (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is PIRPSPDFOGWPJW-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H23N3O3S3/c1-11-5-7-13-15(10-11)26-18(19-13)20-17(22)14-4-3-9-21(14)27(23,24)16-8-6-12(2)25-16/h6,8,11,14H,3-5,7,9-10H2,1-2H3,(H,19,20,22)/t11-,14+/m0/s1.
What are the key properties of (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 33039226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).