(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide

C23H28N6OS — CID 155619183

IUPAC(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide
SMILESCN1CCN(Cc2ccc(SC/C(N)=C/C(=O)Nc3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C23H28N6OS/c1-28-10-12-29(13-11-28)15-17-6-8-19(9-7-17)31-16-18(24)14-22(30)27-23-25-20-4-2-3-5-21(20)26-23/h2-9,14H,10-13,15-16,24H2,1H3,(H2,25,26,27,30)/b18-14-
InChIKeyKTJBLMOSFTZGJN-JXAWBTAJSA-N
MW436.59 g/mol
LogP2.88
Rot. Bonds7

About (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide

(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide (PubChem CID 155619183) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide
PubChem CID155619183
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide
SMILESCN1CCN(Cc2ccc(SC/C(N)=C/C(=O)Nc3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C23H28N6OS/c1-28-10-12-29(13-11-28)15-17-6-8-19(9-7-17)31-16-18(24)14-22(30)27-23-25-20-4-2-3-5-21(20)26-23/h2-9,14H,10-13,15-16,24H2,1H3,(H2,25,26,27,30)/b18-14-
InChIKeyKTJBLMOSFTZGJN-JXAWBTAJSA-N
XLogP2.88
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide?
The IUPAC name of (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide (CID 155619183) is (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide.
What is the SMILES notation for (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide?
The canonical SMILES for (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide is CN1CCN(Cc2ccc(SC/C(N)=C/C(=O)Nc3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide?
The InChIKey is KTJBLMOSFTZGJN-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-28-10-12-29(13-11-28)15-17-6-8-19(9-7-17)31-16-18(24)14-22(30)27-23-25-20-4-2-3-5-21(20)26-23/h2-9,14H,10-13,15-16,24H2,1H3,(H2,25,26,27,30)/b18-14-.
What are the key properties of (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide?
(Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide has a molecular weight of 436.59 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N-(1H-benzimidazol-2-yl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylbut-2-enamide is sourced from PubChem (CID 155619183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).