[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone

C21H26N6OS — CID 42191605

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CC2CCCCC2)nn1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H26N6OS/c28-20(18-15-27(24-23-18)14-16-6-2-1-3-7-16)25-10-12-26(13-11-25)21-22-17-8-4-5-9-19(17)29-21/h4-5,8-9,15-16H,1-3,6-7,10-14H2
InChIKeyWURVEVWVSQTKLH-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.43
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone (PubChem CID 42191605) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone
PubChem CID42191605
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CC2CCCCC2)nn1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H26N6OS/c28-20(18-15-27(24-23-18)14-16-6-2-1-3-7-16)25-10-12-26(13-11-25)21-22-17-8-4-5-9-19(17)29-21/h4-5,8-9,15-16H,1-3,6-7,10-14H2
InChIKeyWURVEVWVSQTKLH-UHFFFAOYSA-N
XLogP3.43
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(cyclohexylmethyl)triazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 24791999
N-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyltriazole-4-carboxamide
CID 56914084
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
(3S)-1-[[1-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol
CID 30881633
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,1,3-benzoxadiazol-5-yl)methanone
CID 70706577
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-ethyltriazol-4-yl)methanone
CID 138027573
[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 138806820

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone (CID 42191605) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone is O=C(c1cn(CC2CCCCC2)nn1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone?
The InChIKey is WURVEVWVSQTKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c28-20(18-15-27(24-23-18)14-16-6-2-1-3-7-16)25-10-12-26(13-11-25)21-22-17-8-4-5-9-19(17)29-21/h4-5,8-9,15-16H,1-3,6-7,10-14H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone has a molecular weight of 410.55 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(cyclohexylmethyl)triazol-4-yl]methanone is sourced from PubChem (CID 42191605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).