(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C20H26N4O3S2 — CID 32623946

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)c1nnc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1
InChIInChI=1S/C20H26N4O3S2/c1-15(2)19-22-23-20(28-19)21-18(25)12-9-16-7-10-17(11-8-16)29(26,27)24-13-5-3-4-6-14-24/h7-12,15H,3-6,13-14H2,1-2H3,(H,21,23,25)/b12-9+
InChIKeyWHCMSCLZRSZHAG-FMIVXFBMSA-N
MW434.59 g/mol
LogP3.88
Rot. Bonds6

About (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 32623946) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID32623946
Molecular FormulaC20H26N4O3S2
Molecular Weight434.59 g/mol
Exact Mass434.14
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)c1nnc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1
InChIInChI=1S/C20H26N4O3S2/c1-15(2)19-22-23-20(28-19)21-18(25)12-9-16-7-10-17(11-8-16)29(26,27)24-13-5-3-4-6-14-24/h7-12,15H,3-6,13-14H2,1-2H3,(H,21,23,25)/b12-9+
InChIKeyWHCMSCLZRSZHAG-FMIVXFBMSA-N
XLogP3.88
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-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

Related Compounds

(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 724826
ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602606
3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506376
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4852771
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxamide
CID 2533457
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 24506380
(E)-N-(5-methyl-1,3-thiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 8919585
(E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108759473

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 32623946) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CC(C)c1nnc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is WHCMSCLZRSZHAG-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-15(2)19-22-23-20(28-19)21-18(25)12-9-16-7-10-17(11-8-16)29(26,27)24-13-5-3-4-6-14-24/h7-12,15H,3-6,13-14H2,1-2H3,(H,21,23,25)/b12-9+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 434.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 32623946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).