1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone

C20H25N3O2S — CID 10339207

IUPAC1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone
SMILESO=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)CNC1CCCCC1
InChIInChI=1S/C20H25N3O2S/c24-18(13-21-14-7-2-1-3-8-14)23-12-6-10-16(23)19(25)20-22-15-9-4-5-11-17(15)26-20/h4-5,9,11,14,16,21H,1-3,6-8,10,12-13H2/t16-/m0/s1
InChIKeyJUKKLTLYMFFAKS-INIZCTEOSA-N
MW371.51 g/mol
LogP3.39
Rot. Bonds5

About 1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone

1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone (PubChem CID 10339207) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone
PubChem CID10339207
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone
SMILESO=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)CNC1CCCCC1
InChIInChI=1S/C20H25N3O2S/c24-18(13-21-14-7-2-1-3-8-14)23-12-6-10-16(23)19(25)20-22-15-9-4-5-11-17(15)26-20/h4-5,9,11,14,16,21H,1-3,6-8,10,12-13H2/t16-/m0/s1
InChIKeyJUKKLTLYMFFAKS-INIZCTEOSA-N
XLogP3.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benthiavalicarb isopropyl
CID 53297381
Benthiavalicarb
CID 20593234
Rwj-56423
CID 5287596
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11444632
inhibitor 1 [Colombo et al., 2012]
CID 70689167
Rwj-51084
CID 5289320
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11227031
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365611
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646580

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone?
The IUPAC name of 1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone (CID 10339207) is 1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone?
The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone is O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)CNC1CCCCC1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone?
The InChIKey is JUKKLTLYMFFAKS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O2S/c24-18(13-21-14-7-2-1-3-8-14)23-12-6-10-16(23)19(25)20-22-15-9-4-5-11-17(15)26-20/h4-5,9,11,14,16,21H,1-3,6-8,10,12-13H2/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone?
1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone has a molecular weight of 371.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone is sourced from PubChem (CID 10339207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).