[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

C37H49N11O5S2 — CID 160788605

IUPAC[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
SMILESCC1CCCN(Cc2ccc(C(=O)Nc3ccc(OC(=O)N4CCC(Sc5nccn5C)CC4)nc3)cc2)C1.Cn1nnnc1SC1CCN(C(=O)O)CC1
InChIInChI=1S/C29H36N6O3S.C8H13N5O2S/c1-21-4-3-14-34(19-21)20-22-5-7-23(8-6-22)27(36)32-24-9-10-26(31-18-24)38-29(37)35-15-11-25(12-16-35)39-28-30-13-17-33(28)2;1-12-7(9-10-11-12)16-6-2-4-13(5-3-6)8(14)15/h5-10,13,17-18,21,25H,3-4,11-12,14-16,19-20H2,1-2H3,(H,32,36);6H,2-5H2,1H3,(H,14,15)
InChIKeySBNVHYVXCVYMSP-UHFFFAOYSA-N
MW792.01 g/mol
LogP5.50
Rot. Bonds9

About [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

[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 (PubChem CID 160788605) has the molecular formula C37H49N11O5S2 and a molecular weight of 792.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160788605
Molecular FormulaC37H49N11O5S2
Molecular Weight792.01 g/mol
Exact Mass791.34
IUPAC Name[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
SMILESCC1CCCN(Cc2ccc(C(=O)Nc3ccc(OC(=O)N4CCC(Sc5nccn5C)CC4)nc3)cc2)C1.Cn1nnnc1SC1CCN(C(=O)O)CC1
InChIInChI=1S/C29H36N6O3S.C8H13N5O2S/c1-21-4-3-14-34(19-21)20-22-5-7-23(8-6-22)27(36)32-24-9-10-26(31-18-24)38-29(37)35-15-11-25(12-16-35)39-28-30-13-17-33(28)2;1-12-7(9-10-11-12)16-6-2-4-13(5-3-6)8(14)15/h5-10,13,17-18,21,25H,3-4,11-12,14-16,19-20H2,1-2H3,(H,32,36);6H,2-5H2,1H3,(H,14,15)
InChIKeySBNVHYVXCVYMSP-UHFFFAOYSA-N
XLogP5.50
TPSA176.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.01
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [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 with MolForge

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Related Compounds

[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate
CID 11296532
N-(4-carbamoylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 38105189
N-(3,5-dimethylphenyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 93490429
N-(6-methoxy-3-pyridinyl)-4-[(2-methylmorpholin-4-yl)methyl]benzamide
CID 47027041
N-(3,4-difluorophenyl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 53283469
[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 11478380
4-[(3-methylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43885844
[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 87913929
N-[4-(diethylaminomethyl)phenyl]-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 99953059
3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-(6-methoxy-3-pyridinyl)benzamide
CID 95134564
3-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-N-(6-methoxy-3-pyridinyl)benzamide
CID 95134565
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92683111

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1CCCN(Cc2ccc(C(=O)Nc3ccc(OC(=O)N4CCC(Sc5nccn5C)CC4)nc3)cc2)C1.Cn1nnnc1SC1CCN(C(=O)O)CC1.
What is the InChIKey of [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?
The InChIKey is SBNVHYVXCVYMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S.C8H13N5O2S/c1-21-4-3-14-34(19-21)20-22-5-7-23(8-6-22)27(36)32-24-9-10-26(31-18-24)38-29(37)35-15-11-25(12-16-35)39-28-30-13-17-33(28)2;1-12-7(9-10-11-12)16-6-2-4-13(5-3-6)8(14)15/h5-10,13,17-18,21,25H,3-4,11-12,14-16,19-20H2,1-2H3,(H,32,36);6H,2-5H2,1H3,(H,14,15).
What are the key properties of [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?
[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 has a molecular weight of 792.01 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160788605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).