(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C19H26N4OS — CID 8957969

IUPAC(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCCCn1cnnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H26N4OS/c1-3-4-5-11-23-13-20-22-19(23)25-14(2)18(24)21-17-10-9-15-7-6-8-16(15)12-17/h9-10,12-14H,3-8,11H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyFQGKFLGVSSOKLD-AWEZNQCLSA-N
MW358.51 g/mol
LogP4.08
Rot. Bonds8

About (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8957969) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8957969
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCCCn1cnnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H26N4OS/c1-3-4-5-11-23-13-20-22-19(23)25-14(2)18(24)21-17-10-9-15-7-6-8-16(15)12-17/h9-10,12-14H,3-8,11H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyFQGKFLGVSSOKLD-AWEZNQCLSA-N
XLogP4.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8725665
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(2R)-N-(4-methoxy-2-nitrophenyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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N-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 26726601
(2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 40701991

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8957969) is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCCCn1cnnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is FQGKFLGVSSOKLD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-3-4-5-11-23-13-20-22-19(23)25-14(2)18(24)21-17-10-9-15-7-6-8-16(15)12-17/h9-10,12-14H,3-8,11H2,1-2H3,(H,21,24)/t14-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 358.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8957969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).