5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide

C60H66Cl2N16O10S2 — CID 159336602

About 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide

5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide (PubChem CID 159336602) has the molecular formula C60H66Cl2N16O10S2 and a molecular weight of 1306.33 g/mol. Its IUPAC name is 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
• PubChem CID: 159336602
• Molecular Formula: C60H66Cl2N16O10S2
• Molecular Weight: 1306.33 g/mol
• Exact Mass: 1304.40
• IUPAC Name: 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
• SMILES: C#CCN1CCS(=O)(=O)CC1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(-n4cc(CN5CCS(=O)(=O)CC5)nn4)ccnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N=[N+]=[N-])ccnc32)C1
• InChI: InChI=1S/C30H33ClN8O5S.C23H22ClN7O3.C7H11NO2S/c1-30(2)18-37(19-30)26(40)17-38-27-23(13-24(29(38)42)28(41)33-14-20-3-5-21(31)6-4-20)25(7-8-32-27)39-16-22(34-35-39)15-36-9-11-45(43,44)12-10-36;1-23(2)12-30(13-23)19(32)11-31-20-16(18(28-29-25)7-8-26-20)9-17(22(31)34)21(33)27-10-14-3-5-15(24)6-4-14;1-2-3-8-4-6-11(9,10)7-5-8/h3-8,13,16H,9-12,14-15,17-19H2,1-2H3,(H,33,41);3-9H,10-13H2,1-2H3,(H,27,33);1H,3-7H2
• InChIKey: LFPVMPZSKMXHKI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 322.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1306.33
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide (CID 159336602) is 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide is C#CCN1CCS(=O)(=O)CC1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(-n4cc(CN5CCS(=O)(=O)CC5)nn4)ccnc32)C1.CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N=[N+]=[N-])ccnc32)C1.

What is the InChIKey of 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?

The InChIKey is LFPVMPZSKMXHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O5S.C23H22ClN7O3.C7H11NO2S/c1-30(2)18-37(19-30)26(40)17-38-27-23(13-24(29(38)42)28(41)33-14-20-3-5-21(31)6-4-20)25(7-8-32-27)39-16-22(34-35-39)15-36-9-11-45(43,44)12-10-36;1-23(2)12-30(13-23)19(32)11-31-20-16(18(28-29-25)7-8-26-20)9-17(22(31)34)21(33)27-10-14-3-5-15(24)6-4-14;1-2-3-8-4-6-11(9,10)7-5-8/h3-8,13,16H,9-12,14-15,17-19H2,1-2H3,(H,33,41);3-9H,10-13H2,1-2H3,(H,27,33);1H,3-7H2.

What are the key properties of 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?

5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 1306.33 g/mol, XLogP of 4.80, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-azido-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]-2-oxo-1,8-naphthyridine-3-carboxamide;4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 159336602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).