(3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride

C31H33Cl2N5O4S — CID 173369454

About (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride

(3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride (PubChem CID 173369454) has the molecular formula C31H33Cl2N5O4S and a molecular weight of 642.61 g/mol. Its IUPAC name is (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride
• PubChem CID: 173369454
• Molecular Formula: C31H33Cl2N5O4S
• Molecular Weight: 642.61 g/mol
• Exact Mass: 641.16
• IUPAC Name: (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride
• SMILES: CN1CCC(ON=C(c2ccccc2)c2cccc(NC(=O)c3ccn4c3CS(=O)(=O)[C@H]4c3cccnc3)c2)CC1.Cl.Cl
• InChI: InChI=1S/C31H31N5O4S.2ClH/c1-35-16-12-26(13-17-35)40-34-29(22-7-3-2-4-8-22)23-9-5-11-25(19-23)33-30(37)27-14-18-36-28(27)21-41(38,39)31(36)24-10-6-15-32-20-24;;/h2-11,14-15,18-20,26,31H,12-13,16-17,21H2,1H3,(H,33,37);2*1H/t31-;;/m0../s1
• InChIKey: MPGYLNTYSYSIGB-ATQCJDTDSA-N
• XLogP: 5.32
• TPSA: 105.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride?

The IUPAC name of (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride (CID 173369454) is (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride.

What is the SMILES notation for (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride?

The canonical SMILES for (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride is CN1CCC(ON=C(c2ccccc2)c2cccc(NC(=O)c3ccn4c3CS(=O)(=O)[C@H]4c3cccnc3)c2)CC1.Cl.Cl.

What is the InChIKey of (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride?

The InChIKey is MPGYLNTYSYSIGB-ATQCJDTDSA-N. The full InChI is InChI=1S/C31H31N5O4S.2ClH/c1-35-16-12-26(13-17-35)40-34-29(22-7-3-2-4-8-22)23-9-5-11-25(19-23)33-30(37)27-14-18-36-28(27)21-41(38,39)31(36)24-10-6-15-32-20-24;;/h2-11,14-15,18-20,26,31H,12-13,16-17,21H2,1H3,(H,33,37);2*1H/t31-;;/m0../s1.

What are the key properties of (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride?

(3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride has a molecular weight of 642.61 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[N-(1-methylpiperidin-4-yl)oxy-C-phenylcarbonimidoyl]phenyl]-2,2-dioxo-3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide;dihydrochloride is sourced from PubChem (CID 173369454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).