acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

C32H36Cl2N4O5S — CID 68978682

About acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 68978682) has the molecular formula C32H36Cl2N4O5S and a molecular weight of 659.64 g/mol. Its IUPAC name is acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
• PubChem CID: 68978682
• Molecular Formula: C32H36Cl2N4O5S
• Molecular Weight: 659.64 g/mol
• Exact Mass: 658.18
• IUPAC Name: acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
• SMILES: CC(=O)O.CN(C[C@@H](CCN1CC(N2CCS(=O)(=O)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
• InChI: InChI=1S/C30H32Cl2N4O3S.C2H4O2/c1-34(30(37)27-15-21(17-33)14-23-4-2-3-5-26(23)27)18-24(22-6-7-28(31)29(32)16-22)8-9-35-19-25(20-35)36-10-12-40(38,39)13-11-36;1-2(3)4/h2-7,14-16,24-25H,8-13,18-20H2,1H3;1H3,(H,3,4)/t24-;/m1./s1
• InChIKey: YTOJKWMDNHYDFC-GJFSDDNBSA-N
• XLogP: 4.77
• TPSA: 122.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The IUPAC name of acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 68978682) is acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

What is the SMILES notation for acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The canonical SMILES for acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CC(=O)O.CN(C[C@@H](CCN1CC(N2CCS(=O)(=O)CC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.

What is the InChIKey of acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The InChIKey is YTOJKWMDNHYDFC-GJFSDDNBSA-N. The full InChI is InChI=1S/C30H32Cl2N4O3S.C2H4O2/c1-34(30(37)27-15-21(17-33)14-23-4-2-3-5-26(23)27)18-24(22-6-7-28(31)29(32)16-22)8-9-35-19-25(20-35)36-10-12-40(38,39)13-11-36;1-2(3)4/h2-7,14-16,24-25H,8-13,18-20H2,1H3;1H3,(H,3,4)/t24-;/m1./s1.

What are the key properties of acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 659.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 68978682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).