(2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide

C19H24N6O2S — CID 9329306

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H24N6O2S/c1-13-7-8-16(27-3)15(11-13)25-18(22-23-24-25)28-14(2)17(26)21-19(12-20)9-5-4-6-10-19/h7-8,11,14H,4-6,9-10H2,1-3H3,(H,21,26)/t14-/m0/s1
InChIKeySMAXNRKNLMWFFY-AWEZNQCLSA-N
MW400.51 g/mol
LogP2.80
Rot. Bonds6

About (2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 9329306) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID9329306
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H24N6O2S/c1-13-7-8-16(27-3)15(11-13)25-18(22-23-24-25)28-14(2)17(26)21-19(12-20)9-5-4-6-10-19/h7-8,11,14H,4-6,9-10H2,1-3H3,(H,21,26)/t14-/m0/s1
InChIKeySMAXNRKNLMWFFY-AWEZNQCLSA-N
XLogP2.80
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-cyclohexyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7043334
N-cyclopentyl-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 5214277
(2R)-N-(1-cyanocyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762424
(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
(2R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 11939249
N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4828596
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanenitrile
CID 2608905
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 8682781
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2439020
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7449281

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 9329306) is (2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is SMAXNRKNLMWFFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-13-7-8-16(27-3)15(11-13)25-18(22-23-24-25)28-14(2)17(26)21-19(12-20)9-5-4-6-10-19/h7-8,11,14H,4-6,9-10H2,1-3H3,(H,21,26)/t14-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 400.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 9329306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).