methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate

C19H24Cl2N4O5S — CID 91534205

IUPACmethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOCCO[C@H]1CN(c2ncc(C(=O)OC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C19H24Cl2N4O5S/c1-10-14(20)15(21)16(23-10)17(26)24-11-4-5-25(9-12(11)30-7-6-28-2)19-22-8-13(31-19)18(27)29-3/h8,11-12,23H,4-7,9H2,1-3H3,(H,24,26)/t11-,12+/m1/s1
InChIKeyFRFNNDZIRAQHJM-NEPJUHHUSA-N
MW491.40 g/mol
LogP2.91
Rot. Bonds8

About methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 91534205) has the molecular formula C19H24Cl2N4O5S and a molecular weight of 491.40 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID91534205
Molecular FormulaC19H24Cl2N4O5S
Molecular Weight491.40 g/mol
Exact Mass490.08
IUPAC Namemethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOCCO[C@H]1CN(c2ncc(C(=O)OC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C19H24Cl2N4O5S/c1-10-14(20)15(21)16(23-10)17(26)24-11-4-5-25(9-12(11)30-7-6-28-2)19-22-8-13(31-19)18(27)29-3/h8,11-12,23H,4-7,9H2,1-3H3,(H,24,26)/t11-,12+/m1/s1
InChIKeyFRFNNDZIRAQHJM-NEPJUHHUSA-N
XLogP2.91
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 91534205) is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate is COCCO[C@H]1CN(c2ncc(C(=O)OC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is FRFNNDZIRAQHJM-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H24Cl2N4O5S/c1-10-14(20)15(21)16(23-10)17(26)24-11-4-5-25(9-12(11)30-7-6-28-2)19-22-8-13(31-19)18(27)29-3/h8,11-12,23H,4-7,9H2,1-3H3,(H,24,26)/t11-,12+/m1/s1.
What are the key properties of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 491.40 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91534205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).