(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C15H19N5O2S — CID 7863769

IUPAC(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)N2CCCC2)cc1
InChIInChI=1S/C15H19N5O2S/c1-11(14(21)19-9-3-4-10-19)23-15-16-17-18-20(15)12-5-7-13(22-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyRODNUVPJDKUPAX-NSHDSACASA-N
MW333.42 g/mol
LogP1.77
Rot. Bonds5

About (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7863769) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7863769
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(-n2nnnc2S[C@@H](C)C(=O)N2CCCC2)cc1
InChIInChI=1S/C15H19N5O2S/c1-11(14(21)19-9-3-4-10-19)23-15-16-17-18-20(15)12-5-7-13(22-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyRODNUVPJDKUPAX-NSHDSACASA-N
XLogP1.77
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7713689
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997529
(2S)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997526
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
(2S)-1-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7863785
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7879532
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
1-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 51140165
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 16569702
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 7863769) is (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(-n2nnnc2S[C@@H](C)C(=O)N2CCCC2)cc1.
What is the InChIKey of (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RODNUVPJDKUPAX-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-11(14(21)19-9-3-4-10-19)23-15-16-17-18-20(15)12-5-7-13(22-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 333.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7863769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).