5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile

C14H12N4O2S — CID 99718669

IUPAC5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile
SMILESN#Cc1cc(N[C@H](c2nccs2)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O2S/c15-8-10-7-11(3-4-12(10)18(19)20)17-13(9-1-2-9)14-16-5-6-21-14/h3-7,9,13,17H,1-2H2/t13-/m0/s1
InChIKeyPVVHDYXMYPSMOC-ZDUSSCGKSA-N
MW300.34 g/mol
LogP3.49
Rot. Bonds5

About 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile

5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile (PubChem CID 99718669) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile
PubChem CID99718669
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile
SMILESN#Cc1cc(N[C@H](c2nccs2)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O2S/c15-8-10-7-11(3-4-12(10)18(19)20)17-13(9-1-2-9)14-16-5-6-21-14/h3-7,9,13,17H,1-2H2/t13-/m0/s1
InChIKeyPVVHDYXMYPSMOC-ZDUSSCGKSA-N
XLogP3.49
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 115500322
2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile
CID 106738094
2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
CID 115500249
5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
CID 75523663
N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 96514639
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 124849612
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline
CID 133299712
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227

Frequently Asked Questions

What is the IUPAC name of 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile (CID 99718669) is 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile is N#Cc1cc(N[C@H](c2nccs2)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile?
The InChIKey is PVVHDYXMYPSMOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H12N4O2S/c15-8-10-7-11(3-4-12(10)18(19)20)17-13(9-1-2-9)14-16-5-6-21-14/h3-7,9,13,17H,1-2H2/t13-/m0/s1.
What are the key properties of 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile?
5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile has a molecular weight of 300.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 99718669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).