1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine

C21H25ClN6S — CID 1431474

IUPAC1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
SMILESClc1cccc(N2CCN([C@H](c3cccs3)c3nnnn3C3CCCC3)CC2)c1
InChIInChI=1S/C21H25ClN6S/c22-16-5-3-8-18(15-16)26-10-12-27(13-11-26)20(19-9-4-14-29-19)21-23-24-25-28(21)17-6-1-2-7-17/h3-5,8-9,14-15,17,20H,1-2,6-7,10-13H2/t20-/m1/s1
InChIKeyFYCOLHJKVKBCLJ-HXUWFJFHSA-N
MW428.99 g/mol
LogP4.41
Rot. Bonds5

About 1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine

1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine (PubChem CID 1431474) has the molecular formula C21H25ClN6S and a molecular weight of 428.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
PubChem CID1431474
Molecular FormulaC21H25ClN6S
Molecular Weight428.99 g/mol
Exact Mass428.15
IUPAC Name1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
SMILESClc1cccc(N2CCN([C@H](c3cccs3)c3nnnn3C3CCCC3)CC2)c1
InChIInChI=1S/C21H25ClN6S/c22-16-5-3-8-18(15-16)26-10-12-27(13-11-26)20(19-9-4-14-29-19)21-23-24-25-28(21)17-6-1-2-7-17/h3-5,8-9,14-15,17,20H,1-2,6-7,10-13H2/t20-/m1/s1
InChIKeyFYCOLHJKVKBCLJ-HXUWFJFHSA-N
XLogP4.41
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3193437
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
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
1-[(S)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443350
1-(3-chlorophenyl)-4-[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]piperazin-4-ium
CID 7140529
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1443443
1-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-cyclopentylpiperazine
CID 1443494
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-cyclohexyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine
CID 5186741
1-[(S)-(1-cyclopentyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1437129
4-[(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]thiomorpholine
CID 649276

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine (CID 1431474) is 1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine is Clc1cccc(N2CCN([C@H](c3cccs3)c3nnnn3C3CCCC3)CC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
The InChIKey is FYCOLHJKVKBCLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25ClN6S/c22-16-5-3-8-18(15-16)26-10-12-27(13-11-26)20(19-9-4-14-29-19)21-23-24-25-28(21)17-6-1-2-7-17/h3-5,8-9,14-15,17,20H,1-2,6-7,10-13H2/t20-/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine?
1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine has a molecular weight of 428.99 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[(S)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]piperazine is sourced from PubChem (CID 1431474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).