1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide

C22H29N5O3S2 — CID 50838687

IUPAC1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
SMILESCC(=O)Nc1nc(N2CCC(C(=O)NCCc3cccs3)CC2)sc1C(=O)N1CCCC1
InChIInChI=1S/C22H29N5O3S2/c1-15(28)24-19-18(21(30)26-10-2-3-11-26)32-22(25-19)27-12-7-16(8-13-27)20(29)23-9-6-17-5-4-14-31-17/h4-5,14,16H,2-3,6-13H2,1H3,(H,23,29)(H,24,28)
InChIKeyPWJHREGKUFWMBU-UHFFFAOYSA-N
MW475.64 g/mol
LogP2.97
Rot. Bonds7

About 1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide

1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide (PubChem CID 50838687) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
PubChem CID50838687
Molecular FormulaC22H29N5O3S2
Molecular Weight475.64 g/mol
Exact Mass475.17
IUPAC Name1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
SMILESCC(=O)Nc1nc(N2CCC(C(=O)NCCc3cccs3)CC2)sc1C(=O)N1CCCC1
InChIInChI=1S/C22H29N5O3S2/c1-15(28)24-19-18(21(30)26-10-2-3-11-26)32-22(25-19)27-12-7-16(8-13-27)20(29)23-9-6-17-5-4-14-31-17/h4-5,14,16H,2-3,6-13H2,1H3,(H,23,29)(H,24,28)
InChIKeyPWJHREGKUFWMBU-UHFFFAOYSA-N
XLogP2.97
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 60600061
1-(furan-3-carbonyl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 134048432
1-(4-bromobenzoyl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 27770344
1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 133277457
1-(2-hydroxy-2-methylpropyl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 110932610
4-(2-thiophen-2-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784485
1-(6-methylpyrimidin-4-yl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 133304116
1-[2-(methoxymethyl)benzoyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 60600032
(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109656
1-(4-amino-5-nitropyrimidin-2-yl)-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 133277441
1-[(2S)-2-amino-3-methylbutanoyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide;hydrochloride
CID 119308575
1-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)azetidine-3-carboxamide
CID 121128329

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide (CID 50838687) is 1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide is CC(=O)Nc1nc(N2CCC(C(=O)NCCc3cccs3)CC2)sc1C(=O)N1CCCC1.
What is the InChIKey of 1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide?
The InChIKey is PWJHREGKUFWMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-15(28)24-19-18(21(30)26-10-2-3-11-26)32-22(25-19)27-12-7-16(8-13-27)20(29)23-9-6-17-5-4-14-31-17/h4-5,14,16H,2-3,6-13H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide?
1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetamido-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 50838687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).