3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

C22H27N5O2S — CID 124985834

IUPAC3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCc1nc(C)n(CC(=O)N2CC[C@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)n1
InChIInChI=1S/C22H27N5O2S/c1-13(2)23-22(29)21-20(17-7-5-6-8-18(17)30-21)16-9-10-26(11-16)19(28)12-27-15(4)24-14(3)25-27/h5-8,13,16H,9-12H2,1-4H3,(H,23,29)/t16-/m0/s1
InChIKeyNUMWYPUPPZUHHL-INIZCTEOSA-N
MW425.56 g/mol
LogP3.26
Rot. Bonds5

About 3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 124985834) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
PubChem CID124985834
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCc1nc(C)n(CC(=O)N2CC[C@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)n1
InChIInChI=1S/C22H27N5O2S/c1-13(2)23-22(29)21-20(17-7-5-6-8-18(17)30-21)16-9-10-26(11-16)19(28)12-27-15(4)24-14(3)25-27/h5-8,13,16H,9-12H2,1-4H3,(H,23,29)/t16-/m0/s1
InChIKeyNUMWYPUPPZUHHL-INIZCTEOSA-N
XLogP3.26
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251170
3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089087
N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812566
3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089083
3-[1-(5-fluoro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089095
3-[(3R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 125011374
3-[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 124941306
3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 95812672
3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 66509293
N-methyl-3-[(3R)-1-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812520
N,N-dimethyl-3-[1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251107
3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251137

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 124985834) is 3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is Cc1nc(C)n(CC(=O)N2CC[C@H](c3c(C(=O)NC(C)C)sc4ccccc34)C2)n1.
What is the InChIKey of 3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is NUMWYPUPPZUHHL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-13(2)23-22(29)21-20(17-7-5-6-8-18(17)30-21)16-9-10-26(11-16)19(28)12-27-15(4)24-14(3)25-27/h5-8,13,16H,9-12H2,1-4H3,(H,23,29)/t16-/m0/s1.
What are the key properties of 3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124985834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).