(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C20H27N5OS — CID 8797859

IUPAC(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(-n2nnnc2S[C@H](C)C(=O)NCCC2=CCCCC2)c1C
InChIInChI=1S/C20H27N5OS/c1-14-8-7-11-18(15(14)2)25-20(22-23-24-25)27-16(3)19(26)21-13-12-17-9-5-4-6-10-17/h7-9,11,16H,4-6,10,12-13H2,1-3H3,(H,21,26)/t16-/m1/s1
InChIKeyMZLLYIWCEDEPGX-MRXNPFEDSA-N
MW385.54 g/mol
LogP3.77
Rot. Bonds7

About (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 8797859) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID8797859
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(-n2nnnc2S[C@H](C)C(=O)NCCC2=CCCCC2)c1C
InChIInChI=1S/C20H27N5OS/c1-14-8-7-11-18(15(14)2)25-20(22-23-24-25)27-16(3)19(26)21-13-12-17-9-5-4-6-10-17/h7-9,11,16H,4-6,10,12-13H2,1-3H3,(H,21,26)/t16-/m1/s1
InChIKeyMZLLYIWCEDEPGX-MRXNPFEDSA-N
XLogP3.77
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8797717
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7801982
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 8799080
N-(2,5-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46630197
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 51184636
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2085010
N-(2,4-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51236439
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylpropanamide
CID 8797973
(2R)-2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2534790
(2R)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497224
(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497225
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 8797859) is (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1cccc(-n2nnnc2S[C@H](C)C(=O)NCCC2=CCCCC2)c1C.
What is the InChIKey of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is MZLLYIWCEDEPGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-14-8-7-11-18(15(14)2)25-20(22-23-24-25)27-16(3)19(26)21-13-12-17-9-5-4-6-10-17/h7-9,11,16H,4-6,10,12-13H2,1-3H3,(H,21,26)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 385.54 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 8797859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).