1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone

C15H18ClN5OS — CID 3996030

IUPAC1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C15H18ClN5OS/c16-12-5-7-13(8-6-12)21-15(17-18-19-21)23-11-14(22)20-9-3-1-2-4-10-20/h5-8H,1-4,9-11H2
InChIKeyXRPWVDCOMCVOBD-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.81
Rot. Bonds4

About 1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone

1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 3996030) has the molecular formula C15H18ClN5OS and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID3996030
Molecular FormulaC15H18ClN5OS
Molecular Weight351.86 g/mol
Exact Mass351.09
IUPAC Name1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C15H18ClN5OS/c16-12-5-7-13(8-6-12)21-15(17-18-19-21)23-11-14(22)20-9-3-1-2-4-10-20/h5-8H,1-4,9-11H2
InChIKeyXRPWVDCOMCVOBD-UHFFFAOYSA-N
XLogP2.81
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2610330
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163516920
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2610511
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4265931
1-carbazol-9-yl-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3550030
1-(4-methylpiperidin-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7713616
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 7474218

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone (CID 3996030) is 1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is XRPWVDCOMCVOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5OS/c16-12-5-7-13(8-6-12)21-15(17-18-19-21)23-11-14(22)20-9-3-1-2-4-10-20/h5-8H,1-4,9-11H2.
What are the key properties of 1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 351.86 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 3996030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).