N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide

C19H19N3O2S2 — CID 38609029

IUPACN-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cccs1)C(=O)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H19N3O2S2/c1-12(20-17(23)16-9-5-11-25-16)19(24)22-10-4-7-14(22)18-21-13-6-2-3-8-15(13)26-18/h2-3,5-6,8-9,11-12,14H,4,7,10H2,1H3,(H,20,23)/t12-,14+/m0/s1
InChIKeyTUBZUZBRQUJFGN-GXTWGEPZSA-N
MW385.51 g/mol
LogP3.84
Rot. Bonds4

About N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 38609029) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID38609029
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC NameN-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cccs1)C(=O)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H19N3O2S2/c1-12(20-17(23)16-9-5-11-25-16)19(24)22-10-4-7-14(22)18-21-13-6-2-3-8-15(13)26-18/h2-3,5-6,8-9,11-12,14H,4,7,10H2,1H3,(H,20,23)/t12-,14+/m0/s1
InChIKeyTUBZUZBRQUJFGN-GXTWGEPZSA-N
XLogP3.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 51311903
[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
5-bromo-N-[1-oxo-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 55822134
methyl (2R)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 93039678
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 6224014
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4881613
1-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 78798776
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
(2R)-1-[2-(thiophene-2-carbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 79035200

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 38609029) is N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide is C[C@H](NC(=O)c1cccs1)C(=O)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is TUBZUZBRQUJFGN-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-12(20-17(23)16-9-5-11-25-16)19(24)22-10-4-7-14(22)18-21-13-6-2-3-8-15(13)26-18/h2-3,5-6,8-9,11-12,14H,4,7,10H2,1H3,(H,20,23)/t12-,14+/m0/s1.
What are the key properties of N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 38609029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).