(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C19H27N5OS — CID 8997529

IUPAC(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCC(C)c1ccc(-n2nnnc2S[C@H](C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H27N5OS/c1-14(2)16-8-10-17(11-9-16)24-19(20-21-22-24)26-15(3)18(25)23-12-6-4-5-7-13-23/h8-11,14-15H,4-7,12-13H2,1-3H3/t15-/m1/s1
InChIKeyDGWXYQKWDRENJZ-OAHLLOKOSA-N
MW373.53 g/mol
LogP3.67
Rot. Bonds5

About (2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 8997529) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID8997529
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCC(C)c1ccc(-n2nnnc2S[C@H](C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H27N5OS/c1-14(2)16-8-10-17(11-9-16)24-19(20-21-22-24)26-15(3)18(25)23-12-6-4-5-7-13-23/h8-11,14-15H,4-7,12-13H2,1-3H3/t15-/m1/s1
InChIKeyDGWXYQKWDRENJZ-OAHLLOKOSA-N
XLogP3.67
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997526
(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
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7863769
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
(2S)-N,N-dimethyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8915829
(2R)-1-(2,3-dihydroindol-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7561571
(2S)-N-cyclopentyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7713686
(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7762419
N-phenyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18193854
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
CID 46638582

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 8997529) is (2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is CC(C)c1ccc(-n2nnnc2S[C@H](C)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is DGWXYQKWDRENJZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-14(2)16-8-10-17(11-9-16)24-19(20-21-22-24)26-15(3)18(25)23-12-6-4-5-7-13-23/h8-11,14-15H,4-7,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 373.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 8997529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).