(2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

C19H26N6O2S — CID 7660981

IUPAC(2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H26N6O2S/c1-12-8-7-9-13(2)16(12)25-19(22-23-24-25)28-14(3)17(26)21-18(27)20-15-10-5-4-6-11-15/h7-9,14-15H,4-6,10-11H2,1-3H3,(H2,20,21,26,27)/t14-/m0/s1
InChIKeyKJXSNEPEKWXVMZ-AWEZNQCLSA-N
MW402.52 g/mol
LogP2.92
Rot. Bonds5

About (2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide

(2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 7660981) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID7660981
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name(2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H26N6O2S/c1-12-8-7-9-13(2)16(12)25-19(22-23-24-25)28-14(3)17(26)21-18(27)20-15-10-5-4-6-11-15/h7-9,14-15H,4-6,10-11H2,1-3H3,(H2,20,21,26,27)/t14-/m0/s1
InChIKeyKJXSNEPEKWXVMZ-AWEZNQCLSA-N
XLogP2.92
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(cyclohexylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40729706
N-cyclopentyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16650668
N-(cyclopropylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8916842
N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51210204
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7660990
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 24501567
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 11911455
(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8916727
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7532959
(2S)-N-cyclopentyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7713686
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7184209
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9306752

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 7660981) is (2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is Cc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is KJXSNEPEKWXVMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-12-8-7-9-13(2)16(12)25-19(22-23-24-25)28-14(3)17(26)21-18(27)20-15-10-5-4-6-11-15/h7-9,14-15H,4-6,10-11H2,1-3H3,(H2,20,21,26,27)/t14-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide?
(2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 402.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 7660981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).