(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H31N5O2S — CID 7528427

IUPAC(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCn1c(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H31N5O2S/c1-4-13-27-19(17-10-8-9-15(2)14-17)25-26-22(27)30-16(3)20(28)24-21(29)23-18-11-6-5-7-12-18/h8-10,14,16,18H,4-7,11-13H2,1-3H3,(H2,23,24,28,29)/t16-/m1/s1
InChIKeyHGXNZBJGCZPACL-MRXNPFEDSA-N
MW429.59 g/mol
LogP4.30
Rot. Bonds7

About (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7528427) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7528427
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCCn1c(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H31N5O2S/c1-4-13-27-19(17-10-8-9-15(2)14-17)25-26-22(27)30-16(3)20(28)24-21(29)23-18-11-6-5-7-12-18/h8-10,14,16,18H,4-7,11-13H2,1-3H3,(H2,23,24,28,29)/t16-/m1/s1
InChIKeyHGXNZBJGCZPACL-MRXNPFEDSA-N
XLogP4.30
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-(methylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141957
N-cyclopentyl-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969468
methyl N-[(2S)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 8882186
3-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]propanoic acid
CID 45450119
N-tert-butyl-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46622424
(2R)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528431
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46622425
(2R)-N-(cyclopentylcarbamoyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889695
(2R)-N-[(4-methylphenyl)methyl]-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8882449
N-cyclopropyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25162120
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112787024
(2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528439

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7528427) is (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCCn1c(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)nnc1-c1cccc(C)c1.
What is the InChIKey of (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HGXNZBJGCZPACL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-4-13-27-19(17-10-8-9-15(2)14-17)25-26-22(27)30-16(3)20(28)24-21(29)23-18-11-6-5-7-12-18/h8-10,14,16,18H,4-7,11-13H2,1-3H3,(H2,23,24,28,29)/t16-/m1/s1.
What are the key properties of (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 429.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7528427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).