[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate

C31H43N9O3S — CID 11296532

IUPAC[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate
SMILESCCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCC(Sc4nnnn4CCN(C)C)CC3)nc2)cc1
InChIInChI=1S/C31H43N9O3S/c1-4-26-7-5-6-16-39(26)22-23-8-10-24(11-9-23)29(41)33-25-12-13-28(32-21-25)43-31(42)38-17-14-27(15-18-38)44-30-34-35-36-40(30)20-19-37(2)3/h8-13,21,26-27H,4-7,14-20,22H2,1-3H3,(H,33,41)
InChIKeyZNFSIRFHMBYKPF-UHFFFAOYSA-N
MW621.81 g/mol
LogP4.40
Rot. Bonds11

About [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate

[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate (PubChem CID 11296532) has the molecular formula C31H43N9O3S and a molecular weight of 621.81 g/mol. Its IUPAC name is [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate
PubChem CID11296532
Molecular FormulaC31H43N9O3S
Molecular Weight621.81 g/mol
Exact Mass621.32
IUPAC Name[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate
SMILESCCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCC(Sc4nnnn4CCN(C)C)CC3)nc2)cc1
InChIInChI=1S/C31H43N9O3S/c1-4-26-7-5-6-16-39(26)22-23-8-10-24(11-9-23)29(41)33-25-12-13-28(32-21-25)43-31(42)38-17-14-27(15-18-38)44-30-34-35-36-40(30)20-19-37(2)3/h8-13,21,26-27H,4-7,14-20,22H2,1-3H3,(H,33,41)
InChIKeyZNFSIRFHMBYKPF-UHFFFAOYSA-N
XLogP4.40
TPSA121.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate with MolForge

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Related Compounds

[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 11353251
[5-[[4-[(3-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate;4-(1-methyltetrazol-5-yl)sulfanylpiperidine-1-carboxylic acid
CID 160788605
[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 11478380
[5-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-2-pyridinyl] N-methyl-N-phenylcarbamate
CID 11247830
N-(4-ethylphenyl)-2-(2-ethylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109264239
4-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 51170589
N-(6-methoxy-3-pyridinyl)-4-[(2-methylmorpholin-4-yl)methyl]benzamide
CID 47027041
6-(2-ethylpiperidin-1-yl)-N-(4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 109161624
3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758629
1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26345856
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methanol
CID 83794056
N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55869873

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate (CID 11296532) is [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate is CCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCC(Sc4nnnn4CCN(C)C)CC3)nc2)cc1.
What is the InChIKey of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate?
The InChIKey is ZNFSIRFHMBYKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N9O3S/c1-4-26-7-5-6-16-39(26)22-23-8-10-24(11-9-23)29(41)33-25-12-13-28(32-21-25)43-31(42)38-17-14-27(15-18-38)44-30-34-35-36-40(30)20-19-37(2)3/h8-13,21,26-27H,4-7,14-20,22H2,1-3H3,(H,33,41).
What are the key properties of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate?
[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate has a molecular weight of 621.81 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 11296532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).