1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine

C24H30N6O2S — CID 5186741

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
SMILESc1csc(C(c2nnnn2C2CCCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C24H30N6O2S/c1-2-5-19(6-3-1)30-24(25-26-27-30)23(22-7-4-14-33-22)29-12-10-28(11-13-29)16-18-8-9-20-21(15-18)32-17-31-20/h4,7-9,14-15,19,23H,1-3,5-6,10-13,16-17H2
InChIKeyWRHHXZXGTBWYMM-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.88
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine (PubChem CID 5186741) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
PubChem CID5186741
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
SMILESc1csc(C(c2nnnn2C2CCCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C24H30N6O2S/c1-2-5-19(6-3-1)30-24(25-26-27-30)23(22-7-4-14-33-22)29-12-10-28(11-13-29)16-18-8-9-20-21(15-18)32-17-31-20/h4,7-9,14-15,19,23H,1-3,5-6,10-13,16-17H2
InChIKeyWRHHXZXGTBWYMM-UHFFFAOYSA-N
XLogP3.88
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
CID 1443230
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
CID 1443317
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145128
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148558
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145293
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175294
4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholine
CID 1438561
1-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-fluorophenyl)piperazine
CID 1438445
4-[4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]phenol
CID 3193444
4-[4-[(R)-(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazin-1-yl]phenol
CID 1431340
1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
CID 1431474
1-benzyl-4-[(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazine
CID 3208818

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine (CID 5186741) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine is c1csc(C(c2nnnn2C2CCCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The InChIKey is WRHHXZXGTBWYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-2-5-19(6-3-1)30-24(25-26-27-30)23(22-7-4-14-33-22)29-12-10-28(11-13-29)16-18-8-9-20-21(15-18)32-17-31-20/h4,7-9,14-15,19,23H,1-3,5-6,10-13,16-17H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine has a molecular weight of 466.61 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 5186741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).