(3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C20H18N4O3S — CID 39044150

IUPAC(3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)Nc1nc2ccccc2s1
InChIInChI=1S/C20H18N4O3S/c25-17(23-20-22-15-8-4-5-9-16(15)28-20)11-21-19(27)13-10-18(26)24(12-13)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,21,27)(H,22,23,25)/t13-/m1/s1
InChIKeyWMCOTQZNTISSDN-CYBMUJFWSA-N
MW394.46 g/mol
LogP2.40
Rot. Bonds5

About (3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 39044150) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is (3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID39044150
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name(3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)Nc1nc2ccccc2s1
InChIInChI=1S/C20H18N4O3S/c25-17(23-20-22-15-8-4-5-9-16(15)28-20)11-21-19(27)13-10-18(26)24(12-13)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,21,27)(H,22,23,25)/t13-/m1/s1
InChIKeyWMCOTQZNTISSDN-CYBMUJFWSA-N
XLogP2.40
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1088299
(3R)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39337801
1-(4-acetamidophenyl)-N-(1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17119982
(3R)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39341801
(3R)-N-[2-(4-hydroxyanilino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39352253
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438143
(3S)-N-(1,3-benzothiazol-2-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 1088288
N-(1,3-benzothiazol-2-yl)-1-[4-(dimethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 45490957
2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]acetic acid
CID 42569448
(3R)-N-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 8004745
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
(3S)-5-oxo-N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-1-phenylpyrrolidine-3-carboxamide
CID 39044737

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 39044150) is (3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)Nc1nc2ccccc2s1.
What is the InChIKey of (3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is WMCOTQZNTISSDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-17(23-20-22-15-8-4-5-9-16(15)28-20)11-21-19(27)13-10-18(26)24(12-13)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,21,27)(H,22,23,25)/t13-/m1/s1.
What are the key properties of (3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 39044150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).