ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

C20H27N5O3S2 — CID 24601839

IUPACethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)cc1C
InChIInChI=1S/C20H27N5O3S2/c1-3-28-18(27)17-13(2)11-16(30-17)21-15(26)12-29-20-23-22-19(25(20)14-7-8-14)24-9-5-4-6-10-24/h11,14H,3-10,12H2,1-2H3,(H,21,26)
InChIKeyWNRQURCUJKYQIG-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.88
Rot. Bonds8

About ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 24601839) has the molecular formula C20H27N5O3S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID24601839
Molecular FormulaC20H27N5O3S2
Molecular Weight449.60 g/mol
Exact Mass449.16
IUPAC Nameethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)cc1C
InChIInChI=1S/C20H27N5O3S2/c1-3-28-18(27)17-13(2)11-16(30-17)21-15(26)12-29-20-23-22-19(25(20)14-7-8-14)24-9-5-4-6-10-24/h11,14H,3-10,12H2,1-2H3,(H,21,26)
InChIKeyWNRQURCUJKYQIG-UHFFFAOYSA-N
XLogP3.88
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 24569652
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 24591488
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 16586007
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 42161313
ethyl 4-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 42160656
N-(3-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591473
N-(4-bromo-3-methylphenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18204088
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 16586307
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16585998
ethyl 3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 24569527
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16586058

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 24601839) is ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)cc1C.
What is the InChIKey of ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is WNRQURCUJKYQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S2/c1-3-28-18(27)17-13(2)11-16(30-17)21-15(26)12-29-20-23-22-19(25(20)14-7-8-14)24-9-5-4-6-10-24/h11,14H,3-10,12H2,1-2H3,(H,21,26).
What are the key properties of ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 449.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 24601839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).