2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile

C18H25N5OS — CID 163461308

IUPAC2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile
SMILESCC(C)(N)/C=C(\S)Nc1cc(NC2CCCCNC2=O)ccc1C#N
InChIInChI=1S/C18H25N5OS/c1-18(2,20)10-16(25)23-15-9-13(7-6-12(15)11-19)22-14-5-3-4-8-21-17(14)24/h6-7,9-10,14,22-23,25H,3-5,8,20H2,1-2H3,(H,21,24)/b16-10-
InChIKeyBOUOMPXAOXLVTJ-YBEGLDIGSA-N
MW359.50 g/mol
LogP2.56
Rot. Bonds5

About 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile

2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile (PubChem CID 163461308) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile
PubChem CID163461308
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile
SMILESCC(C)(N)/C=C(\S)Nc1cc(NC2CCCCNC2=O)ccc1C#N
InChIInChI=1S/C18H25N5OS/c1-18(2,20)10-16(25)23-15-9-13(7-6-12(15)11-19)22-14-5-3-4-8-21-17(14)24/h6-7,9-10,14,22-23,25H,3-5,8,20H2,1-2H3,(H,21,24)/b16-10-
InChIKeyBOUOMPXAOXLVTJ-YBEGLDIGSA-N
XLogP2.56
TPSA102.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile with MolForge

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Related Compounds

2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3R)-2-oxoazepan-3-yl]amino]benzonitrile
CID 129386263
4-methyl-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
CID 62309022
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
CID 63082095
2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-[[(3S)-2-oxoazepan-3-yl]amino]benzamide
CID 129386817
3-(4-fluoroanilino)azepan-2-one
CID 42940986
5-[(2,6-dioxoazepan-3-yl)amino]-2-methylbenzonitrile
CID 177353767
ethyl 2-amino-5-[(2-oxopiperidin-3-yl)amino]benzoate
CID 62092277
1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 51961629
3-[(1-methylpyrazol-4-yl)amino]azepan-2-one
CID 79770473
4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62093476
3-(4-ethoxy-3-fluoroanilino)azepan-2-one
CID 115589008

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile?
The IUPAC name of 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile (CID 163461308) is 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile is CC(C)(N)/C=C(\S)Nc1cc(NC2CCCCNC2=O)ccc1C#N.
What is the InChIKey of 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile?
The InChIKey is BOUOMPXAOXLVTJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-18(2,20)10-16(25)23-15-9-13(7-6-12(15)11-19)22-14-5-3-4-8-21-17(14)24/h6-7,9-10,14,22-23,25H,3-5,8,20H2,1-2H3,(H,21,24)/b16-10-.
What are the key properties of 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile?
2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile has a molecular weight of 359.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-amino-3-methyl-1-sulfanylbut-1-enyl]amino]-4-[(2-oxoazepan-3-yl)amino]benzonitrile is sourced from PubChem (CID 163461308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).