3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C18H29N7S — CID 91777001

IUPAC3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCN(Cc3csc(C)n3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C18H29N7S/c1-3-25-17(21-22-18(25)14-8-15(19)9-14)11-24-6-4-23(5-7-24)10-16-12-26-13(2)20-16/h12,14-15H,3-11,19H2,1-2H3
InChIKeyHUEMWIFMINYDMH-UHFFFAOYSA-N
MW375.55 g/mol
LogP1.59
Rot. Bonds6

About 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91777001) has the molecular formula C18H29N7S and a molecular weight of 375.55 g/mol. Its IUPAC name is 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91777001
Molecular FormulaC18H29N7S
Molecular Weight375.55 g/mol
Exact Mass375.22
IUPAC Name3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCN(Cc3csc(C)n3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C18H29N7S/c1-3-25-17(21-22-18(25)14-8-15(19)9-14)11-24-6-4-23(5-7-24)10-16-12-26-13(2)20-16/h12,14-15H,3-11,19H2,1-2H3
InChIKeyHUEMWIFMINYDMH-UHFFFAOYSA-N
XLogP1.59
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine with MolForge

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Related Compounds

2-Propan-2-yl-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 53603957
2-Tert-butyl-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 53612039
4-[[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 53613920
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine
CID 71928292
2-cyclohexyl-4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-thiazole
CID 71932592
2-Propan-2-yl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 72043963
2-cyclopentyl-4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-thiazole
CID 72140303
N-[trans-3-(5-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]acetamide
CID 91785789
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 96990224
(1S)-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethyl-1,3-thiazol-4-yl)ethanamine
CID 99777505
1-(2-ethyl-1,3-thiazol-4-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 71929248
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 86801847

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91777001) is 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is CCn1c(CN2CCN(Cc3csc(C)n3)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is HUEMWIFMINYDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7S/c1-3-25-17(21-22-18(25)14-8-15(19)9-14)11-24-6-4-23(5-7-24)10-16-12-26-13(2)20-16/h12,14-15H,3-11,19H2,1-2H3.
What are the key properties of 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 375.55 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91777001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).