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

C15H29N5S — CID 65270447

IUPAC3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(c2nc(C(C)C)ns2)CC1
InChIInChI=1S/C15H29N5S/c1-4-13(6-7-16)19-8-5-9-20(11-10-19)15-17-14(12(2)3)18-21-15/h12-13H,4-11,16H2,1-3H3
InChIKeyYPNYXFZZHNMZQC-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.30
Rot. Bonds6

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

3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 65270447) has the molecular formula C15H29N5S and a molecular weight of 311.50 g/mol. Its IUPAC name is 3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID65270447
Molecular FormulaC15H29N5S
Molecular Weight311.50 g/mol
Exact Mass311.21
IUPAC Name3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESCCC(CCN)N1CCCN(c2nc(C(C)C)ns2)CC1
InChIInChI=1S/C15H29N5S/c1-4-13(6-7-16)19-8-5-9-20(11-10-19)15-17-14(12(2)3)18-21-15/h12-13H,4-11,16H2,1-3H3
InChIKeyYPNYXFZZHNMZQC-UHFFFAOYSA-N
XLogP2.30
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine (CID 65270447) is 3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine is CCC(CCN)N1CCCN(c2nc(C(C)C)ns2)CC1.
What is the InChIKey of 3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is YPNYXFZZHNMZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5S/c1-4-13(6-7-16)19-8-5-9-20(11-10-19)15-17-14(12(2)3)18-21-15/h12-13H,4-11,16H2,1-3H3.
What are the key properties of 3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine?
3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 311.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 65270447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).