2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone

C19H25N5O2S — CID 39687325

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CSc2nnnn2C2CC2)cc1
InChIInChI=1S/C19H25N5O2S/c1-26-16-10-6-14(7-11-16)17-5-3-2-4-12-23(17)18(25)13-27-19-20-21-22-24(19)15-8-9-15/h6-7,10-11,15,17H,2-5,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyKRZBTRJFIYXFJR-KRWDZBQOSA-N
MW387.51 g/mol
LogP3.25
Rot. Bonds6

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone (PubChem CID 39687325) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone
PubChem CID39687325
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CSc2nnnn2C2CC2)cc1
InChIInChI=1S/C19H25N5O2S/c1-26-16-10-6-14(7-11-16)17-5-3-2-4-12-23(17)18(25)13-27-19-20-21-22-24(19)15-8-9-15/h6-7,10-11,15,17H,2-5,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyKRZBTRJFIYXFJR-KRWDZBQOSA-N
XLogP3.25
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-ethyltetrazol-1-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 56821098
1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 42890766
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 3228988
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 42042419
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 94045090
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethanone
CID 42894502
1-cyclohexyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]tetrazole
CID 647011
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 51244829

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone (CID 39687325) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone is COc1ccc([C@@H]2CCCCCN2C(=O)CSc2nnnn2C2CC2)cc1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The InChIKey is KRZBTRJFIYXFJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-26-16-10-6-14(7-11-16)17-5-3-2-4-12-23(17)18(25)13-27-19-20-21-22-24(19)15-8-9-15/h6-7,10-11,15,17H,2-5,8-9,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone has a molecular weight of 387.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 39687325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).