4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole

C13H23N3S — CID 64950407

IUPAC4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
SMILESCC(C)C1CN(CCc2cscn2)CCCN1
InChIInChI=1S/C13H23N3S/c1-11(2)13-8-16(6-3-5-14-13)7-4-12-9-17-10-15-12/h9-11,13-14H,3-8H2,1-2H3
InChIKeyZZQOXBKZEAIUPA-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.01
Rot. Bonds4

About 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole

4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole (PubChem CID 64950407) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
PubChem CID64950407
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
SMILESCC(C)C1CN(CCc2cscn2)CCCN1
InChIInChI=1S/C13H23N3S/c1-11(2)13-8-16(6-3-5-14-13)7-4-12-9-17-10-15-12/h9-11,13-14H,3-8H2,1-2H3
InChIKeyZZQOXBKZEAIUPA-UHFFFAOYSA-N
XLogP2.01
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
The IUPAC name of 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole (CID 64950407) is 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole is CC(C)C1CN(CCc2cscn2)CCCN1.
What is the InChIKey of 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
The InChIKey is ZZQOXBKZEAIUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-11(2)13-8-16(6-3-5-14-13)7-4-12-9-17-10-15-12/h9-11,13-14H,3-8H2,1-2H3.
What are the key properties of 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole?
4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole has a molecular weight of 253.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-propan-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 64950407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).