N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide

C20H29N5O2S — CID 4828596

IUPACN-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(C)cc1-n1nnnc1SC(C)C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C20H29N5O2S/c1-12-9-10-18(27-5)17(11-12)25-20(22-23-24-25)28-15(4)19(26)21-16-8-6-7-13(2)14(16)3/h9-11,13-16H,6-8H2,1-5H3,(H,21,26)
InChIKeyADWAKGQPXDCHBG-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.40
Rot. Bonds6

About N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide

N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 4828596) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID4828596
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(C)cc1-n1nnnc1SC(C)C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C20H29N5O2S/c1-12-9-10-18(27-5)17(11-12)25-20(22-23-24-25)28-15(4)19(26)21-16-8-6-7-13(2)14(16)3/h9-11,13-16H,6-8H2,1-5H3,(H,21,26)
InChIKeyADWAKGQPXDCHBG-UHFFFAOYSA-N
XLogP3.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 11939249
N-cyclopentyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 5214277
(2S)-N-cyclohexyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7043334
N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3988913
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7449281
N-(2,3-dimethylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4828172
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 11915021
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 8682781
(2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9329306
(2S)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 9329282
(2R)-N-(tert-butylcarbamoyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9461709
(2S)-N-(4-fluorophenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7449265

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 4828596) is N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1ccc(C)cc1-n1nnnc1SC(C)C(=O)NC1CCCC(C)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is ADWAKGQPXDCHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-12-9-10-18(27-5)17(11-12)25-20(22-23-24-25)28-15(4)19(26)21-16-8-6-7-13(2)14(16)3/h9-11,13-16H,6-8H2,1-5H3,(H,21,26).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 403.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 4828596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).