2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide

C22H25N3O2S — CID 60594965

IUPAC2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(C2CCCN2C(=O)Nc2ccc3nc(C(C)C)sc3c2)cc1
InChIInChI=1S/C22H25N3O2S/c1-14(2)21-24-18-11-8-16(13-20(18)28-21)23-22(26)25-12-4-5-19(25)15-6-9-17(27-3)10-7-15/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,23,26)
InChIKeyFDACNPGAMVZOLH-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.80
Rot. Bonds4

About 2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide

2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide (PubChem CID 60594965) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
PubChem CID60594965
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(C2CCCN2C(=O)Nc2ccc3nc(C(C)C)sc3c2)cc1
InChIInChI=1S/C22H25N3O2S/c1-14(2)21-24-18-11-8-16(13-20(18)28-21)23-22(26)25-12-4-5-19(25)15-6-9-17(27-3)10-7-15/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,23,26)
InChIKeyFDACNPGAMVZOLH-UHFFFAOYSA-N
XLogP5.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-methyl-1-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1,2-dicarboxamide
CID 71921022
(2R)-N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51856174
2-(4-methoxyphenyl)-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138993640
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 41327154
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
2-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
CID 50747210
(2R)-2-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
CID 94080965
(2R)-2-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 51856535
N-(4-methoxyphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 175373981
(2R)-N-[(1S)-1-(3-fluoro-4-pyridinyl)ethyl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 124872162
(2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 95131116

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide (CID 60594965) is 2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide is COc1ccc(C2CCCN2C(=O)Nc2ccc3nc(C(C)C)sc3c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide?
The InChIKey is FDACNPGAMVZOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14(2)21-24-18-11-8-16(13-20(18)28-21)23-22(26)25-12-4-5-19(25)15-6-9-17(27-3)10-7-15/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,23,26).
What are the key properties of 2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide?
2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 60594965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).