3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide

C19H21N5O2S2 — CID 37284481

IUPAC3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide
SMILESCCn1c(SCC(=O)N(CCC(N)=O)c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C19H21N5O2S2/c1-2-23-18(15-9-6-12-27-15)21-22-19(23)28-13-17(26)24(11-10-16(20)25)14-7-4-3-5-8-14/h3-9,12H,2,10-11,13H2,1H3,(H2,20,25)
InChIKeyFHBPIPPNUTWMQC-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.03
Rot. Bonds9

About 3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide

3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide (PubChem CID 37284481) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide
PubChem CID37284481
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC Name3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide
SMILESCCn1c(SCC(=O)N(CCC(N)=O)c2ccccc2)nnc1-c1cccs1
InChIInChI=1S/C19H21N5O2S2/c1-2-23-18(15-9-6-12-27-15)21-22-19(23)28-13-17(26)24(11-10-16(20)25)14-7-4-3-5-8-14/h3-9,12H,2,10-11,13H2,1H3,(H2,20,25)
InChIKeyFHBPIPPNUTWMQC-UHFFFAOYSA-N
XLogP3.03
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide?
The IUPAC name of 3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide (CID 37284481) is 3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide.
What is the SMILES notation for 3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide?
The canonical SMILES for 3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide is CCn1c(SCC(=O)N(CCC(N)=O)c2ccccc2)nnc1-c1cccs1.
What is the InChIKey of 3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide?
The InChIKey is FHBPIPPNUTWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-2-23-18(15-9-6-12-27-15)21-22-19(23)28-13-17(26)24(11-10-16(20)25)14-7-4-3-5-8-14/h3-9,12H,2,10-11,13H2,1H3,(H2,20,25).
What are the key properties of 3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide?
3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide has a molecular weight of 415.54 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide is sourced from PubChem (CID 37284481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).