5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine

C21H28N6S — CID 144992991

IUPAC5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(CCCCC/C(N)=C/c2cc(Cc3ccccc3)[nH]c2N)s1
InChIInChI=1S/C21H28N6S/c1-24-21-27-26-19(28-21)11-7-3-6-10-17(22)13-16-14-18(25-20(16)23)12-15-8-4-2-5-9-15/h2,4-5,8-9,13-14,25H,3,6-7,10-12,22-23H2,1H3,(H,24,27)/b17-13-
InChIKeyFBJYDNUDFPNRDO-LGMDPLHJSA-N
MW396.56 g/mol
LogP4.18
Rot. Bonds10

About 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine

5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 144992991) has the molecular formula C21H28N6S and a molecular weight of 396.56 g/mol. Its IUPAC name is 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID144992991
Molecular FormulaC21H28N6S
Molecular Weight396.56 g/mol
Exact Mass396.21
IUPAC Name5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(CCCCC/C(N)=C/c2cc(Cc3ccccc3)[nH]c2N)s1
InChIInChI=1S/C21H28N6S/c1-24-21-27-26-19(28-21)11-7-3-6-10-17(22)13-16-14-18(25-20(16)23)12-15-8-4-2-5-9-15/h2,4-5,8-9,13-14,25H,3,6-7,10-12,22-23H2,1H3,(H,24,27)/b17-13-
InChIKeyFBJYDNUDFPNRDO-LGMDPLHJSA-N
XLogP4.18
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine 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

N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane
CID 144993038
N-methyl-5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine
CID 139565225
N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide
CID 144992978
2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118620687
N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 118621010
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
CID 145168258
(2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
CID 118620930
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide
CID 56944887
N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 139565216
N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 148877738
4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 39182812

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine (CID 144992991) is 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine is CNc1nnc(CCCCC/C(N)=C/c2cc(Cc3ccccc3)[nH]c2N)s1.
What is the InChIKey of 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is FBJYDNUDFPNRDO-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H28N6S/c1-24-21-27-26-19(28-21)11-7-3-6-10-17(22)13-16-14-18(25-20(16)23)12-15-8-4-2-5-9-15/h2,4-5,8-9,13-14,25H,3,6-7,10-12,22-23H2,1H3,(H,24,27)/b17-13-.
What are the key properties of 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine?
5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 396.56 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 144992991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).