N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine

C23H28ClN5OS — CID 3193751

IUPACN-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESClc1ccc(CN(CC2CCCO2)C(c2cccs2)c2nnnn2C2CCCC2)cc1
InChIInChI=1S/C23H28ClN5OS/c24-18-11-9-17(10-12-18)15-28(16-20-7-3-13-30-20)22(21-8-4-14-31-21)23-25-26-27-29(23)19-5-1-2-6-19/h4,8-12,14,19-20,22H,1-3,5-7,13,15-16H2
InChIKeyGMKOTCDQUJTHJW-UHFFFAOYSA-N
MW458.03 g/mol
LogP5.27
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine

N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine (PubChem CID 3193751) has the molecular formula C23H28ClN5OS and a molecular weight of 458.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine
PubChem CID3193751
Molecular FormulaC23H28ClN5OS
Molecular Weight458.03 g/mol
Exact Mass457.17
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine
SMILESClc1ccc(CN(CC2CCCO2)C(c2cccs2)c2nnnn2C2CCCC2)cc1
InChIInChI=1S/C23H28ClN5OS/c24-18-11-9-17(10-12-18)15-28(16-20-7-3-13-30-20)22(21-8-4-14-31-21)23-25-26-27-29(23)19-5-1-2-6-19/h4,8-12,14,19-20,22H,1-3,5-7,13,15-16H2
InChIKeyGMKOTCDQUJTHJW-UHFFFAOYSA-N
XLogP5.27
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.03
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine (CID 3193751) is N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine is Clc1ccc(CN(CC2CCCO2)C(c2cccs2)c2nnnn2C2CCCC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
The InChIKey is GMKOTCDQUJTHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5OS/c24-18-11-9-17(10-12-18)15-28(16-20-7-3-13-30-20)22(21-8-4-14-31-21)23-25-26-27-29(23)19-5-1-2-6-19/h4,8-12,14,19-20,22H,1-3,5-7,13,15-16H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine?
N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine has a molecular weight of 458.03 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(1-cyclopentyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 3193751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).