(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile

C20H23N5O2S2 — CID 23342743

IUPAC(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile
SMILESC#CCN/C(NCCSCc1nc[nH]c1C)=C(\C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23N5O2S2/c1-4-9-22-20(23-10-11-28-13-18-16(3)24-14-25-18)19(12-21)29(26,27)17-7-5-15(2)6-8-17/h1,5-8,14,22-23H,9-11,13H2,2-3H3,(H,24,25)/b20-19-
InChIKeyDPCLKMVJBRICAV-VXPUYCOJSA-N
MW429.57 g/mol
LogP2.24
Rot. Bonds10

About (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile

(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile (PubChem CID 23342743) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile
PubChem CID23342743
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile
SMILESC#CCN/C(NCCSCc1nc[nH]c1C)=C(\C#N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23N5O2S2/c1-4-9-22-20(23-10-11-28-13-18-16(3)24-14-25-18)19(12-21)29(26,27)17-7-5-15(2)6-8-17/h1,5-8,14,22-23H,9-11,13H2,2-3H3,(H,24,25)/b20-19-
InChIKeyDPCLKMVJBRICAV-VXPUYCOJSA-N
XLogP2.24
TPSA110.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile 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

(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3-(prop-2-ynylamino)prop-2-enenitrile
CID 88784806
2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide
CID 135987451
1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 87207464
2-(4-chlorophenyl)sulfonyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-methylsulfanylethenamine
CID 70542297
2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide
CID 54134478
1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonyl-1-N-[3-(1,3-oxazol-2-ylsulfanyl)propyl]ethene-1,1-diamine
CID 70543267
1-N-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
CID 12797273
N'-[2-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]ethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfonylethanimidamide
CID 54046765
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
1-cyano-2-(2-hydroxyethyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 54094238
1-hydrazinyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70509690

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile (CID 23342743) is (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile is C#CCN/C(NCCSCc1nc[nH]c1C)=C(\C#N)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile?
The InChIKey is DPCLKMVJBRICAV-VXPUYCOJSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-4-9-22-20(23-10-11-28-13-18-16(3)24-14-25-18)19(12-21)29(26,27)17-7-5-15(2)6-8-17/h1,5-8,14,22-23H,9-11,13H2,2-3H3,(H,24,25)/b20-19-.
What are the key properties of (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile?
(Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile has a molecular weight of 429.57 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-(4-methylphenyl)sulfonyl-3-(prop-2-ynylamino)prop-2-enenitrile is sourced from PubChem (CID 23342743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).