1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C32H44F2N5O3S+ — CID 172679791

About 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 172679791) has the molecular formula C32H44F2N5O3S+ and a molecular weight of 616.80 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 172679791
• Molecular Formula: C32H44F2N5O3S+
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.31
• IUPAC Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)C/N=c2\[nH]c3c([s+]2C)CNCC3)C1
• InChI: InChI=1S/C32H43F2N5O3S/c1-5-9-39(10-6-2)29(41)22-11-20(3)16-32(17-22,30(35)42)25(14-21-12-23(33)15-24(34)13-21)27(40)18-37-31-38-26-7-8-36-19-28(26)43(31)4/h11-13,15-16,25,27,36,40H,5-10,14,17-19H2,1-4H3,(H2-,35,37,38,42)/p+1/t25-,27+,32?,43?/m1/s1
• InChIKey: AFTZJFDEJFAMEO-ZGYUBXGESA-O
• XLogP: 3.74
• TPSA: 123.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 172679791) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)C/N=c2\[nH]c3c([s+]2C)CNCC3)C1.

What is the InChIKey of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is AFTZJFDEJFAMEO-ZGYUBXGESA-O. The full InChI is InChI=1S/C32H43F2N5O3S/c1-5-9-39(10-6-2)29(41)22-11-20(3)16-32(17-22,30(35)42)25(14-21-12-23(33)15-24(34)13-21)27(40)18-37-31-38-26-7-8-36-19-28(26)43(31)4/h11-13,15-16,25,27,36,40H,5-10,14,17-19H2,1-4H3,(H2-,35,37,38,42)/p+1/t25-,27+,32?,43?/m1/s1.

What are the key properties of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 616.80 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methyl-4,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-3-ium-2-ylidene)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 172679791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).