(2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H25N5O2S — CID 8957979

IUPAC(2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCCCn1cnnc1S[C@@H](C)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C18H25N5O2S/c1-3-4-8-11-23-13-20-22-18(23)26-14(2)16(24)21-17(25)19-12-15-9-6-5-7-10-15/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H2,19,21,24,25)/t14-/m0/s1
InChIKeyFPQOZVKJFSXMLU-AWEZNQCLSA-N
MW375.50 g/mol
LogP2.97
Rot. Bonds9

About (2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8957979) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is (2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8957979
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name(2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCCCn1cnnc1S[C@@H](C)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C18H25N5O2S/c1-3-4-8-11-23-13-20-22-18(23)26-14(2)16(24)21-17(25)19-12-15-9-6-5-7-10-15/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H2,19,21,24,25)/t14-/m0/s1
InChIKeyFPQOZVKJFSXMLU-AWEZNQCLSA-N
XLogP2.97
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236143
(2R)-N-(benzylcarbamoyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665651
N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55424119
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
(2R)-N-(benzylcarbamoyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 40804725
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623044
N-(benzylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 46622694
(2S)-N-(benzylcarbamoyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27097053
N-(ethylcarbamoyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43030336
N-(benzylcarbamoyl)-2-methylsulfanylpropanamide
CID 47263081
N-(benzylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46672207
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8957969

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8957979) is (2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCCCn1cnnc1S[C@@H](C)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is FPQOZVKJFSXMLU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-3-4-8-11-23-13-20-22-18(23)26-14(2)16(24)21-17(25)19-12-15-9-6-5-7-10-15/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H2,19,21,24,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 375.50 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8957979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).