2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine

C14H27N5S — CID 65270806

IUPAC2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCCc1nsc(N2CCCN(CC(C)CN)CC2)n1
InChIInChI=1S/C14H27N5S/c1-3-5-13-16-14(20-17-13)19-7-4-6-18(8-9-19)11-12(2)10-15/h12H,3-11,15H2,1-2H3
InChIKeyGDAZMZCCXOERQJ-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.60
Rot. Bonds6

About 2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine

2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 65270806) has the molecular formula C14H27N5S and a molecular weight of 297.47 g/mol. Its IUPAC name is 2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID65270806
Molecular FormulaC14H27N5S
Molecular Weight297.47 g/mol
Exact Mass297.20
IUPAC Name2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCCCc1nsc(N2CCCN(CC(C)CN)CC2)n1
InChIInChI=1S/C14H27N5S/c1-3-5-13-16-14(20-17-13)19-7-4-6-18(8-9-19)11-12(2)10-15/h12H,3-11,15H2,1-2H3
InChIKeyGDAZMZCCXOERQJ-UHFFFAOYSA-N
XLogP1.60
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Cyclopropyl-5-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 71861526
3-Cyclopropyl-5-(4-methyl-1,4-diazepan-1-yl)-1,2,4-thiadiazole
CID 71924245
3-ethyl-5-[(2S)-2-ethyl-4-methyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 164632064
1-(3-Methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
CID 54595871
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine
CID 107304469
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]ethanamine
CID 107304470
4-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]butan-1-amine
CID 107304472
2-Methyl-3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]propan-1-amine
CID 107304474
N'-(2,2-difluoroethyl)-N'-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 107494081
N'-(2,2-difluoroethyl)-N'-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 107494114
N'-(3-propyl-1,2,4-thiadiazol-5-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494311
N'-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 113966352

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 65270806) is 2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine is CCCc1nsc(N2CCCN(CC(C)CN)CC2)n1.
What is the InChIKey of 2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is GDAZMZCCXOERQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S/c1-3-5-13-16-14(20-17-13)19-7-4-6-18(8-9-19)11-12(2)10-15/h12H,3-11,15H2,1-2H3.
What are the key properties of 2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine?
2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 297.47 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(3-propyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 65270806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).