[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate

C52H64N12O7S2 — CID 87913901

IUPAC[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCC(CCN(C)Cc4ccccc4)CC3)cn2)C1=O.O=C(Nc1ccc(OC(=O)N2CCC(Sc3ncn[nH]3)CC2)cn1)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C27H35N5O3S.C25H29N7O4S/c1-19(2)24-25(33)32(26(36)29-24)23-10-9-22(17-28-23)35-27(34)31-15-12-20(13-16-31)11-14-30(3)18-21-7-5-4-6-8-21;33-23(19-3-1-18(2-4-19)16-31-11-13-35-14-12-31)29-22-6-5-20(15-26-22)36-25(34)32-9-7-21(8-10-32)37-24-27-17-28-30-24/h4-10,17,19-20,24H,11-16,18H2,1-3H3,(H,29,36);1-6,15,17,21H,7-14,16H2,(H,26,29,33)(H,27,28,30)
InChIKeyCQHUYVWDHGIONZ-UHFFFAOYSA-N
MW1033.29 g/mol
LogP7.10
Rot. Bonds15

About [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate

[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 87913901) has the molecular formula C52H64N12O7S2 and a molecular weight of 1033.29 g/mol. Its IUPAC name is [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate
PubChem CID87913901
Molecular FormulaC52H64N12O7S2
Molecular Weight1033.29 g/mol
Exact Mass1032.45
IUPAC Name[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCC(CCN(C)Cc4ccccc4)CC3)cn2)C1=O.O=C(Nc1ccc(OC(=O)N2CCC(Sc3ncn[nH]3)CC2)cn1)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C27H35N5O3S.C25H29N7O4S/c1-19(2)24-25(33)32(26(36)29-24)23-10-9-22(17-28-23)35-27(34)31-15-12-20(13-16-31)11-14-30(3)18-21-7-5-4-6-8-21;33-23(19-3-1-18(2-4-19)16-31-11-13-35-14-12-31)29-22-6-5-20(15-26-22)36-25(34)32-9-7-21(8-10-32)37-24-27-17-28-30-24/h4-10,17,19-20,24H,11-16,18H2,1-3H3,(H,29,36);1-6,15,17,21H,7-14,16H2,(H,26,29,33)(H,27,28,30)
InChIKeyCQHUYVWDHGIONZ-UHFFFAOYSA-N
XLogP7.10
TPSA203.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.29
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate (CID 87913901) is [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate is CC(C)C1NC(=S)N(c2ccc(OC(=O)N3CCC(CCN(C)Cc4ccccc4)CC3)cn2)C1=O.O=C(Nc1ccc(OC(=O)N2CCC(Sc3ncn[nH]3)CC2)cn1)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is CQHUYVWDHGIONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S.C25H29N7O4S/c1-19(2)24-25(33)32(26(36)29-24)23-10-9-22(17-28-23)35-27(34)31-15-12-20(13-16-31)11-14-30(3)18-21-7-5-4-6-8-21;33-23(19-3-1-18(2-4-19)16-31-11-13-35-14-12-31)29-22-6-5-20(15-26-22)36-25(34)32-9-7-21(8-10-32)37-24-27-17-28-30-24/h4-10,17,19-20,24H,11-16,18H2,1-3H3,(H,29,36);1-6,15,17,21H,7-14,16H2,(H,26,29,33)(H,27,28,30).
What are the key properties of [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate?
[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 1033.29 g/mol, XLogP of 7.10, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87913901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).