3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C18H25N5O3S2 — CID 43046066

IUPAC3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESCN(Cc1ccsc1)C(=O)CSc1nnc(CCC(N)=O)n1CC1CCCO1
InChIInChI=1S/C18H25N5O3S2/c1-22(9-13-6-8-27-11-13)17(25)12-28-18-21-20-16(5-4-15(19)24)23(18)10-14-3-2-7-26-14/h6,8,11,14H,2-5,7,9-10,12H2,1H3,(H2,19,24)
InChIKeyCAGWFZPWDAFYHE-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.69
Rot. Bonds10

About 3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 43046066) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID43046066
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESCN(Cc1ccsc1)C(=O)CSc1nnc(CCC(N)=O)n1CC1CCCO1
InChIInChI=1S/C18H25N5O3S2/c1-22(9-13-6-8-27-11-13)17(25)12-28-18-21-20-16(5-4-15(19)24)23(18)10-14-3-2-7-26-14/h6,8,11,14H,2-5,7,9-10,12H2,1H3,(H2,19,24)
InChIKeyCAGWFZPWDAFYHE-UHFFFAOYSA-N
XLogP1.69
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-3-ylmethyl)acetamide
CID 55399507
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 60601020
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812617
2-[[5-benzyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1154468
3-[5-[(2-bromophenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 31044751
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276
3-[5-(naphthalen-1-ylmethylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 18166828
2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 1154475
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43051352
3-[5-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 25356733

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 43046066) is 3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is CN(Cc1ccsc1)C(=O)CSc1nnc(CCC(N)=O)n1CC1CCCO1.
What is the InChIKey of 3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is CAGWFZPWDAFYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-22(9-13-6-8-27-11-13)17(25)12-28-18-21-20-16(5-4-15(19)24)23(18)10-14-3-2-7-26-14/h6,8,11,14H,2-5,7,9-10,12H2,1H3,(H2,19,24).
What are the key properties of 3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 423.56 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 43046066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).