methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide

C22H27Cl2IN6O4S — CID 25223520

IUPACmethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide
SMILESCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)nc1-c1n(C)cc[n+]1C.[I-]
InChIInChI=1S/C22H26Cl2N6O4S.HI/c1-11-14(23)15(24)16(25-11)19(31)26-12-6-7-30(10-13(12)33-4)22-27-17(18(35-22)21(32)34-5)20-28(2)8-9-29(20)3;/h8-9,12-13H,6-7,10H2,1-5H3,(H-,25,26,31);1H/t12-,13+;/m1./s1
InChIKeyIWKKADUPWVEZER-KZCZEQIWSA-N
MW669.37 g/mol
LogP-0.27
Rot. Bonds6

About methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide

methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide (PubChem CID 25223520) has the molecular formula C22H27Cl2IN6O4S and a molecular weight of 669.37 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide
PubChem CID25223520
Molecular FormulaC22H27Cl2IN6O4S
Molecular Weight669.37 g/mol
Exact Mass668.02
IUPAC Namemethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide
SMILESCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)nc1-c1n(C)cc[n+]1C.[I-]
InChIInChI=1S/C22H26Cl2N6O4S.HI/c1-11-14(23)15(24)16(25-11)19(31)26-12-6-7-30(10-13(12)33-4)22-27-17(18(35-22)21(32)34-5)20-28(2)8-9-29(20)3;/h8-9,12-13H,6-7,10H2,1-5H3,(H-,25,26,31);1H/t12-,13+;/m1./s1
InChIKeyIWKKADUPWVEZER-KZCZEQIWSA-N
XLogP-0.27
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide 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-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide?
The IUPAC name of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide (CID 25223520) is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide.
What is the SMILES notation for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide?
The canonical SMILES for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide is COC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)nc1-c1n(C)cc[n+]1C.[I-].
What is the InChIKey of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide?
The InChIKey is IWKKADUPWVEZER-KZCZEQIWSA-N. The full InChI is InChI=1S/C22H26Cl2N6O4S.HI/c1-11-14(23)15(24)16(25-11)19(31)26-12-6-7-30(10-13(12)33-4)22-27-17(18(35-22)21(32)34-5)20-28(2)8-9-29(20)3;/h8-9,12-13H,6-7,10H2,1-5H3,(H-,25,26,31);1H/t12-,13+;/m1./s1.
What are the key properties of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide?
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide has a molecular weight of 669.37 g/mol, XLogP of -0.27, 6 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-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide is sourced from PubChem (CID 25223520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).