(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H20N4O4S2 — CID 41084428

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccs1
InChIInChI=1S/C23H20N4O4S2/c1-14(22(28)24-15-9-10-18-19(12-15)31-13-30-18)33-23-26-25-21(20-8-5-11-32-20)27(23)16-6-3-4-7-17(16)29-2/h3-12,14H,13H2,1-2H3,(H,24,28)/t14-/m0/s1
InChIKeyJYCYCBVMMFNERF-AWEZNQCLSA-N
MW480.57 g/mol
LogP4.85
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41084428) has the molecular formula C23H20N4O4S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41084428
Molecular FormulaC23H20N4O4S2
Molecular Weight480.57 g/mol
Exact Mass480.09
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccs1
InChIInChI=1S/C23H20N4O4S2/c1-14(22(28)24-15-9-10-18-19(12-15)31-13-30-18)33-23-26-25-21(20-8-5-11-32-20)27(23)16-6-3-4-7-17(16)29-2/h3-12,14H,13H2,1-2H3,(H,24,28)/t14-/m0/s1
InChIKeyJYCYCBVMMFNERF-AWEZNQCLSA-N
XLogP4.85
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3971435
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CID 42969214
(2S)-N-carbamoyl-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7857544
(2R)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7272654
(2R)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 25344492
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 41167710
N-(1,3-benzodioxol-5-yl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4880582
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41002996
N-(1-cyanocyclohexyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2R)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40937982
(2S)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40937981
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40834438

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41084428) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccs1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is JYCYCBVMMFNERF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20N4O4S2/c1-14(22(28)24-15-9-10-18-19(12-15)31-13-30-18)33-23-26-25-21(20-8-5-11-32-20)27(23)16-6-3-4-7-17(16)29-2/h3-12,14H,13H2,1-2H3,(H,24,28)/t14-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 480.57 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41084428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).