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

C16H20N4OS — CID 95944480

IUPACN-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(SCCC(=O)N[C@@H]2c3ccccc3C[C@@H]2C)n[nH]1
InChIInChI=1S/C16H20N4OS/c1-10-9-12-5-3-4-6-13(12)15(10)18-14(21)7-8-22-16-17-11(2)19-20-16/h3-6,10,15H,7-9H2,1-2H3,(H,18,21)(H,17,19,20)/t10-,15-/m0/s1
InChIKeyZWGWEVMNGWBAIM-BONVTDFDSA-N
MW316.43 g/mol
LogP2.65
Rot. Bonds5

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

N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 95944480) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID95944480
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1nc(SCCC(=O)N[C@@H]2c3ccccc3C[C@@H]2C)n[nH]1
InChIInChI=1S/C16H20N4OS/c1-10-9-12-5-3-4-6-13(12)15(10)18-14(21)7-8-22-16-17-11(2)19-20-16/h3-6,10,15H,7-9H2,1-2H3,(H,18,21)(H,17,19,20)/t10-,15-/m0/s1
InChIKeyZWGWEVMNGWBAIM-BONVTDFDSA-N
XLogP2.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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3-hydroxy-N-(2-methyl-2,3-dihydro-1H-inden-1-yl)-3-phenylbutanamide
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3-(2-methoxy-4-methylphenoxy)-N-(2-methyl-2,3-dihydro-1H-inden-1-yl)propanamide
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5-methyl-N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-1-piperidin-4-yltriazole-4-carboxamide
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tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
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tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
1-(2-hydroxyethyl)-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
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N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 95944480) is N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1nc(SCCC(=O)N[C@@H]2c3ccccc3C[C@@H]2C)n[nH]1.
What is the InChIKey of N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is ZWGWEVMNGWBAIM-BONVTDFDSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-10-9-12-5-3-4-6-13(12)15(10)18-14(21)7-8-22-16-17-11(2)19-20-16/h3-6,10,15H,7-9H2,1-2H3,(H,18,21)(H,17,19,20)/t10-,15-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 316.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 95944480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).