(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H20N4O3S — CID 8723972

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1
InChIInChI=1S/C17H20N4O3S/c1-3-21-15(11-4-5-11)19-20-17(21)25-10(2)16(22)18-12-6-7-13-14(8-12)24-9-23-13/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,22)/t10-/m1/s1
InChIKeyLCCBFNKVNQQEMO-SNVBAGLBSA-N
MW360.44 g/mol
LogP3.02
Rot. Bonds6

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8723972) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8723972
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1
InChIInChI=1S/C17H20N4O3S/c1-3-21-15(11-4-5-11)19-20-17(21)25-10(2)16(22)18-12-6-7-13-14(8-12)24-9-23-13/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,22)/t10-/m1/s1
InChIKeyLCCBFNKVNQQEMO-SNVBAGLBSA-N
XLogP3.02
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2518100
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426836
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426837
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723984
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7370139
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8959833
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8959806
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 51209777
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42969214
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008580
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008663

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8723972) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is LCCBFNKVNQQEMO-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-21-15(11-4-5-11)19-20-17(21)25-10(2)16(22)18-12-6-7-13-14(8-12)24-9-23-13/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,22)/t10-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 360.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8723972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).