(2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C20H25N5OS — CID 10861905

IUPAC(2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H25N5OS/c21-12-16-4-3-11-25(16)19(26)13-22-14-7-9-15(10-8-14)23-20-24-17-5-1-2-6-18(17)27-20/h1-2,5-6,14-16,22H,3-4,7-11,13H2,(H,23,24)/t14?,15?,16-/m0/s1
InChIKeyDVEDPPHQIHEHDP-GPANFISMSA-N
MW383.52 g/mol
LogP3.12
Rot. Bonds5

About (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10861905) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10861905
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name(2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H25N5OS/c21-12-16-4-3-11-25(16)19(26)13-22-14-7-9-15(10-8-14)23-20-24-17-5-1-2-6-18(17)27-20/h1-2,5-6,14-16,22H,3-4,7-11,13H2,(H,23,24)/t14?,15?,16-/m0/s1
InChIKeyDVEDPPHQIHEHDP-GPANFISMSA-N
XLogP3.12
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

Bentaluron
CID 4408229
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide
CID 9824011
(2S)-1-[2-({3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}amino)acetyl]pyrrolidine-2-carbonitrile
CID 11704578
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 23646592
[(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 66559377
2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-1,3-benzothiazole-5-carbonitrile
CID 66559378
N-(1,3-benzothiazol-2-yl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 7709138
3-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2936391
N-Cyclohexyl-2-benzothiazol-amine
CID 591790
N~1~,N~2~-di(1,3-benzothiazol-2-yl)-1,2-ethanediamine
CID 14941180
2-N-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,3-benzothiazole-2,6-diamine
CID 44441064
1-(1,3-Benzothiazol-2-yl)-3-cyclohexylurea
CID 762207

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10861905) is (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC1CCC(Nc2nc3ccccc3s2)CC1.
What is the InChIKey of (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is DVEDPPHQIHEHDP-GPANFISMSA-N. The full InChI is InChI=1S/C20H25N5OS/c21-12-16-4-3-11-25(16)19(26)13-22-14-7-9-15(10-8-14)23-20-24-17-5-1-2-6-18(17)27-20/h1-2,5-6,14-16,22H,3-4,7-11,13H2,(H,23,24)/t14?,15?,16-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 383.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-(1,3-benzothiazol-2-ylamino)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10861905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).