ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate

C32H40ClN5O4S — CID 15942496

IUPACethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIInChI=1S/C32H40ClN5O4S/c1-5-42-31(40)25-6-8-26(9-7-25)36-32(41)38(19-24-13-17-43-20-24)27-11-15-37(16-12-27)22(3)10-14-34-30(39)29-21(2)18-28(33)35-23(29)4/h6-9,13,17-18,20,22,27H,5,10-12,14-16,19H2,1-4H3,(H,34,39)(H,36,41)/t22-/m1/s1
InChIKeyLIBPNCZGSUHQBU-JOCHJYFZSA-N
MW626.22 g/mol
LogP6.30
Rot. Bonds11

About ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate

ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate (PubChem CID 15942496) has the molecular formula C32H40ClN5O4S and a molecular weight of 626.22 g/mol. Its IUPAC name is ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
PubChem CID15942496
Molecular FormulaC32H40ClN5O4S
Molecular Weight626.22 g/mol
Exact Mass625.25
IUPAC Nameethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIInChI=1S/C32H40ClN5O4S/c1-5-42-31(40)25-6-8-26(9-7-25)36-32(41)38(19-24-13-17-43-20-24)27-11-15-37(16-12-27)22(3)10-14-34-30(39)29-21(2)18-28(33)35-23(29)4/h6-9,13,17-18,20,22,27H,5,10-12,14-16,19H2,1-4H3,(H,34,39)(H,36,41)/t22-/m1/s1
InChIKeyLIBPNCZGSUHQBU-JOCHJYFZSA-N
XLogP6.30
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate (CID 15942496) is ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(Cc2ccsc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.
What is the InChIKey of ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
The InChIKey is LIBPNCZGSUHQBU-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H40ClN5O4S/c1-5-42-31(40)25-6-8-26(9-7-25)36-32(41)38(19-24-13-17-43-20-24)27-11-15-37(16-12-27)22(3)10-14-34-30(39)29-21(2)18-28(33)35-23(29)4/h6-9,13,17-18,20,22,27H,5,10-12,14-16,19H2,1-4H3,(H,34,39)(H,36,41)/t22-/m1/s1.
What are the key properties of ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate?
ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate has a molecular weight of 626.22 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 15942496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).