2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole

C14H22N6S — CID 47543592

IUPAC2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCCN(Cc3nnc(C)n3C)CC2)n1
InChIInChI=1S/C14H22N6S/c1-11-10-21-14(15-11)20-6-4-5-19(7-8-20)9-13-17-16-12(2)18(13)3/h10H,4-9H2,1-3H3
InChIKeyGOYULDUJJHPUIM-UHFFFAOYSA-N
MW306.44 g/mol
LogP1.60
Rot. Bonds3

About 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole

2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole (PubChem CID 47543592) has the molecular formula C14H22N6S and a molecular weight of 306.44 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
PubChem CID47543592
Molecular FormulaC14H22N6S
Molecular Weight306.44 g/mol
Exact Mass306.16
IUPAC Name2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
SMILESCc1csc(N2CCCN(Cc3nnc(C)n3C)CC2)n1
InChIInChI=1S/C14H22N6S/c1-11-10-21-14(15-11)20-6-4-5-19(7-8-20)9-13-17-16-12(2)18(13)3/h10H,4-9H2,1-3H3
InChIKeyGOYULDUJJHPUIM-UHFFFAOYSA-N
XLogP1.60
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole (CID 47543592) is 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole is Cc1csc(N2CCCN(Cc3nnc(C)n3C)CC2)n1.
What is the InChIKey of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
The InChIKey is GOYULDUJJHPUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S/c1-11-10-21-14(15-11)20-6-4-5-19(7-8-20)9-13-17-16-12(2)18(13)3/h10H,4-9H2,1-3H3.
What are the key properties of 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole?
2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole has a molecular weight of 306.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 47543592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).