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

C14H20N6OS — CID 56819125

IUPAC1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1csc(N2CCCN(C(=O)C(C)n3cncn3)CC2)n1
InChIInChI=1S/C14H20N6OS/c1-11-8-22-14(17-11)19-5-3-4-18(6-7-19)13(21)12(2)20-10-15-9-16-20/h8-10,12H,3-7H2,1-2H3
InChIKeyAKOIXDDSORODLB-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.34
Rot. Bonds3

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

1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 56819125) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID56819125
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCc1csc(N2CCCN(C(=O)C(C)n3cncn3)CC2)n1
InChIInChI=1S/C14H20N6OS/c1-11-8-22-14(17-11)19-5-3-4-18(6-7-19)13(21)12(2)20-10-15-9-16-20/h8-10,12H,3-7H2,1-2H3
InChIKeyAKOIXDDSORODLB-UHFFFAOYSA-N
XLogP1.34
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 56819125) is 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is Cc1csc(N2CCCN(C(=O)C(C)n3cncn3)CC2)n1.
What is the InChIKey of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is AKOIXDDSORODLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-11-8-22-14(17-11)19-5-3-4-18(6-7-19)13(21)12(2)20-10-15-9-16-20/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 320.42 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 56819125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).