1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane

C20H25N5OS — CID 3193608

IUPAC1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane
SMILESCOc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1
InChIInChI=1S/C20H25N5OS/c1-26-17-10-8-16(9-11-17)15-25-20(21-22-23-25)19(18-7-6-14-27-18)24-12-4-2-3-5-13-24/h6-11,14,19H,2-5,12-13,15H2,1H3
InChIKeyNTMIHKNOSOBCRF-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.76
Rot. Bonds6

About 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane

1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane (PubChem CID 3193608) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane.

Molecular Properties

Compound Name1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane
PubChem CID3193608
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane
SMILESCOc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1
InChIInChI=1S/C20H25N5OS/c1-26-17-10-8-16(9-11-17)15-25-20(21-22-23-25)19(18-7-6-14-27-18)24-12-4-2-3-5-13-24/h6-11,14,19H,2-5,12-13,15H2,1H3
InChIKeyNTMIHKNOSOBCRF-UHFFFAOYSA-N
XLogP3.76
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-phenyl-piperazine
CID 649016
4-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-morpholine
CID 651994
5-(4-Methoxyphenyl)-7-(3-methylthien-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3244971
1-(2-Methoxy-benzyl)-4-[3-methyl-1-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-butyl]-piperazine
CID 6603071
1-(2-Fluoro-phenyl)-4-[(4-methoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 649190
4-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-thiomorpholine
CID 651340
1-[[1-[(4-Methoxyphenyl)methyl]tetrazol-5-yl]methyl]azepane
CID 1432580
8-(4-propan-2-yloxyphenyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazine
CID 118169568
1-[(2-Methoxyphenyl)methyl]-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 650185
1-Methyl-5-[1-[(4-propan-2-yloxyphenyl)methyl]azetidin-3-yl]-3-thiophen-3-yl-1,2,4-triazole
CID 124039469
1-Allyl-4-[(3,4-dimethoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 3210332
5-(4-Methoxyphenyl)-7-(thiophen-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4564517

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane?
The IUPAC name of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane (CID 3193608) is 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane.
What is the SMILES notation for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane?
The canonical SMILES for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane is COc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1.
What is the InChIKey of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane?
The InChIKey is NTMIHKNOSOBCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-26-17-10-8-16(9-11-17)15-25-20(21-22-23-25)19(18-7-6-14-27-18)24-12-4-2-3-5-13-24/h6-11,14,19H,2-5,12-13,15H2,1H3.
What are the key properties of 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane?
1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane has a molecular weight of 383.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]azepane is sourced from PubChem (CID 3193608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).