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

C17H22N4OS — CID 99821232

IUPACN-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1ccc2c(c1)[C@H](NC(=O)CCSc1n[nH]c(C)n1)[C@@H](C)C2
InChIInChI=1S/C17H22N4OS/c1-10-4-5-13-9-11(2)16(14(13)8-10)19-15(22)6-7-23-17-18-12(3)20-21-17/h4-5,8,11,16H,6-7,9H2,1-3H3,(H,19,22)(H,18,20,21)/t11-,16+/m0/s1
InChIKeySDBWUJMGCZABAE-MEDUHNTESA-N
MW330.46 g/mol
LogP2.95
Rot. Bonds5

About 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

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 (PubChem CID 99821232) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID99821232
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1ccc2c(c1)[C@H](NC(=O)CCSc1n[nH]c(C)n1)[C@@H](C)C2
InChIInChI=1S/C17H22N4OS/c1-10-4-5-13-9-11(2)16(14(13)8-10)19-15(22)6-7-23-17-18-12(3)20-21-17/h4-5,8,11,16H,6-7,9H2,1-3H3,(H,19,22)(H,18,20,21)/t11-,16+/m0/s1
InChIKeySDBWUJMGCZABAE-MEDUHNTESA-N
XLogP2.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
CID 120552413
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 71867228
1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]urea
CID 124852589
N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61346869
1-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 110024695
N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60724268
1-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2-methylpentyl)urea
CID 110024645
5-methyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1H-indazole-3-carboxamide
CID 56722867
1-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 75475378
3-(2-methoxy-4-methylphenoxy)-N-(2-methyl-2,3-dihydro-1H-inden-1-yl)propanamide
CID 86934720
N-[(1S,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-3-oxopiperazine-1-carboxamide
CID 99782343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 99821232) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)[C@H](NC(=O)CCSc1n[nH]c(C)n1)[C@@H](C)C2.
What is the InChIKey of 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?
The InChIKey is SDBWUJMGCZABAE-MEDUHNTESA-N. The full InChI is InChI=1S/C17H22N4OS/c1-10-4-5-13-9-11(2)16(14(13)8-10)19-15(22)6-7-23-17-18-12(3)20-21-17/h4-5,8,11,16H,6-7,9H2,1-3H3,(H,19,22)(H,18,20,21)/t11-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 330.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99821232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).