(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide

C19H19N3O2S — CID 41327154

IUPAC(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc([C@@H]2CCCN2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H19N3O2S/c1-24-14-10-8-13(9-11-14)16-6-4-12-22(16)19(23)21-18-20-15-5-2-3-7-17(15)25-18/h2-3,5,7-11,16H,4,6,12H2,1H3,(H,20,21,23)/t16-/m0/s1
InChIKeyBXIVIGSGGCLICN-INIZCTEOSA-N
MW353.45 g/mol
LogP4.67
Rot. Bonds3

About (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide

(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 41327154) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID41327154
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc([C@@H]2CCCN2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H19N3O2S/c1-24-14-10-8-13(9-11-14)16-6-4-12-22(16)19(23)21-18-20-15-5-2-3-7-17(15)25-18/h2-3,5,7-11,16H,4,6,12H2,1H3,(H,20,21,23)/t16-/m0/s1
InChIKeyBXIVIGSGGCLICN-INIZCTEOSA-N
XLogP4.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17408841
2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 60594965
2-(4-methoxyphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138993640
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(1,3-benzothiazol-2-ylamino)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 24684913
(2R)-N-(2-methoxyphenyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 41013165
methyl 2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]amino]benzoate
CID 29140010
N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 15998666
2-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
CID 50747210
(2R)-N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51856174
(2R)-2-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
CID 94080965

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide (CID 41327154) is (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide is COc1ccc([C@@H]2CCCN2C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is BXIVIGSGGCLICN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-24-14-10-8-13(9-11-14)16-6-4-12-22(16)19(23)21-18-20-15-5-2-3-7-17(15)25-18/h2-3,5,7-11,16H,4,6,12H2,1H3,(H,20,21,23)/t16-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 41327154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).