2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine

C13H24N4S — CID 60870262

IUPAC2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1csc(N2CCCN(CC(C)CN)CC2)n1
InChIInChI=1S/C13H24N4S/c1-11(8-14)9-16-4-3-5-17(7-6-16)13-15-12(2)10-18-13/h10-11H,3-9,14H2,1-2H3
InChIKeyMORQATQGCYJTKN-UHFFFAOYSA-N
MW268.43 g/mol
LogP1.56
Rot. Bonds4

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

2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 60870262) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
PubChem CID60870262
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
SMILESCc1csc(N2CCCN(CC(C)CN)CC2)n1
InChIInChI=1S/C13H24N4S/c1-11(8-14)9-16-4-3-5-17(7-6-16)13-15-12(2)10-18-13/h10-11H,3-9,14H2,1-2H3
InChIKeyMORQATQGCYJTKN-UHFFFAOYSA-N
XLogP1.56
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine (CID 60870262) is 2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine is Cc1csc(N2CCCN(CC(C)CN)CC2)n1.
What is the InChIKey of 2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is MORQATQGCYJTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-11(8-14)9-16-4-3-5-17(7-6-16)13-15-12(2)10-18-13/h10-11H,3-9,14H2,1-2H3.
What are the key properties of 2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine?
2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 268.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 60870262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).