N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine

C26H28FN5S — CID 3193725

IUPACN-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine
SMILESFc1ccc(CN(Cc2ccccc2)C(c2cccs2)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C26H28FN5S/c27-22-15-13-21(14-16-22)19-31(18-20-8-3-1-4-9-20)25(24-12-7-17-33-24)26-28-29-30-32(26)23-10-5-2-6-11-23/h1,3-4,7-9,12-17,23,25H,2,5-6,10-11,18-19H2
InChIKeyKYDHPCWYILKKLP-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.17
Rot. Bonds8

About N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine

N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine (PubChem CID 3193725) has the molecular formula C26H28FN5S and a molecular weight of 461.61 g/mol. Its IUPAC name is N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine
PubChem CID3193725
Molecular FormulaC26H28FN5S
Molecular Weight461.61 g/mol
Exact Mass461.20
IUPAC NameN-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine
SMILESFc1ccc(CN(Cc2ccccc2)C(c2cccs2)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C26H28FN5S/c27-22-15-13-21(14-16-22)19-31(18-20-8-3-1-4-9-20)25(24-12-7-17-33-24)26-28-29-30-32(26)23-10-5-2-6-11-23/h1,3-4,7-9,12-17,23,25H,2,5-6,10-11,18-19H2
InChIKeyKYDHPCWYILKKLP-UHFFFAOYSA-N
XLogP6.17
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1H-Tetrazole, 1-benzyl-5-(2-thienyl)-
CID 561448
Benzyl-[1-(1-tert-butyl-1H-tetrazol-5-yl)-2-methyl-propyl]-thiophen-2-ylmethyl-amine
CID 648935
1-[(4-Fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 3210291
4-[(1-Phenethyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-morpholine
CID 644519
4-[(1-Benzyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-thiomorpholine
CID 645972
1-Ethyl-4-[(4-fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 647074
1-(4-Fluorophenyl)-4-[[1-(2-phenylethyl)-5-tetrazolyl]-thiophen-2-ylmethyl]piperazine
CID 649400
1-Cyclohexyl-4-[(4-fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 650502
4-Benzyl-1-[(1-cyclopentyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperidine
CID 651241
N-[(1-cyclohexyl-5-tetrazolyl)-thiophen-2-ylmethyl]-N-(phenylmethyl)ethanamine
CID 654196
4-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-thiomorpholine
CID 654208
1-{[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-azepane
CID 654539

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine (CID 3193725) is N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine is Fc1ccc(CN(Cc2ccccc2)C(c2cccs2)c2nnnn2C2CCCCC2)cc1.
What is the InChIKey of N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is KYDHPCWYILKKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5S/c27-22-15-13-21(14-16-22)19-31(18-20-8-3-1-4-9-20)25(24-12-7-17-33-24)26-28-29-30-32(26)23-10-5-2-6-11-23/h1,3-4,7-9,12-17,23,25H,2,5-6,10-11,18-19H2.
What are the key properties of N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine?
N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 461.61 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-cyclohexyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 3193725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).