methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate

C26H31N7O4S — CID 3802104

IUPACmethyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2csc(C3CCN(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cn1C
InChIInChI=1S/C26H31N7O4S/c1-30-16-19(15-21(30)25(35)37-2)28-23(34)20-17-38-24(29-20)18-6-9-32(10-7-18)26(36)33-13-11-31(12-14-33)22-5-3-4-8-27-22/h3-5,8,15-18H,6-7,9-14H2,1-2H3,(H,28,34)
InChIKeyLUMIYGNZGPZIKZ-UHFFFAOYSA-N
MW537.65 g/mol
LogP3.04
Rot. Bonds5

About methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate

methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate (PubChem CID 3802104) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate
PubChem CID3802104
Molecular FormulaC26H31N7O4S
Molecular Weight537.65 g/mol
Exact Mass537.22
IUPAC Namemethyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2csc(C3CCN(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cn1C
InChIInChI=1S/C26H31N7O4S/c1-30-16-19(15-21(30)25(35)37-2)28-23(34)20-17-38-24(29-20)18-6-9-32(10-7-18)26(36)33-13-11-31(12-14-33)22-5-3-4-8-27-22/h3-5,8,15-18H,6-7,9-14H2,1-2H3,(H,28,34)
InChIKeyLUMIYGNZGPZIKZ-UHFFFAOYSA-N
XLogP3.04
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate with MolForge

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Related Compounds

N'-(pyridine-2-carbonyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3858168
N-(2-methoxy-6-methylphenyl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3724442
methyl 4-[[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 3849804
[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 3814800
N-(2-phenylpyrazol-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23822716
N-(2-oxothiolan-3-yl)-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3394297
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 3483843
N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3743422
1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 3859388
tert-butyl 2-[methyl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]acetate
CID 3489038
2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3802383
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate (CID 3802104) is methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2csc(C3CCN(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cn1C.
What is the InChIKey of methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate?
The InChIKey is LUMIYGNZGPZIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-30-16-19(15-21(30)25(35)37-2)28-23(34)20-17-38-24(29-20)18-6-9-32(10-7-18)26(36)33-13-11-31(12-14-33)22-5-3-4-8-27-22/h3-5,8,15-18H,6-7,9-14H2,1-2H3,(H,28,34).
What are the key properties of methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate?
methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate has a molecular weight of 537.65 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 3802104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).