3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine

C19H29N5OS — CID 56974428

IUPAC3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine
SMILESCNc1nsnc1NCCCOc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C19H29N5OS/c1-20-18-19(23-26-22-18)21-10-7-13-25-17-9-6-8-16(14-17)15-24-11-4-2-3-5-12-24/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H,20,22)(H,21,23)
InChIKeyOURQOSKGSTVIMR-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.84
Rot. Bonds9

About 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine

3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine (PubChem CID 56974428) has the molecular formula C19H29N5OS and a molecular weight of 375.54 g/mol. Its IUPAC name is 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine
PubChem CID56974428
Molecular FormulaC19H29N5OS
Molecular Weight375.54 g/mol
Exact Mass375.21
IUPAC Name3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine
SMILESCNc1nsnc1NCCCOc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C19H29N5OS/c1-20-18-19(23-26-22-18)21-10-7-13-25-17-9-6-8-16(14-17)15-24-11-4-2-3-5-12-24/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H,20,22)(H,21,23)
InChIKeyOURQOSKGSTVIMR-UHFFFAOYSA-N
XLogP3.84
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine 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

1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 154178373
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]quinolin-2-amine
CID 14022500
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
bis((Z)-but-2-enedioic acid);3-methoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine
CID 159735742
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
CID 67876271
3-N-[3-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]propyl]-1,2,5-thiadiazole-3,4-diamine
CID 13313699
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol
CID 70433864
1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazole-3-carboxamide
CID 12774367

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine (CID 56974428) is 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine is CNc1nsnc1NCCCOc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is OURQOSKGSTVIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS/c1-20-18-19(23-26-22-18)21-10-7-13-25-17-9-6-8-16(14-17)15-24-11-4-2-3-5-12-24/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine?
3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 375.54 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 56974428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).