N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C26H27Cl2N3O4S — CID 129260305

About N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 129260305) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 129260305
• Molecular Formula: C26H27Cl2N3O4S
• Molecular Weight: 548.49 g/mol
• Exact Mass: 547.11
• IUPAC Name: N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: NCC[C@@H](O)CC[C@@H](c1ccc(Cl)c(Cl)c1)c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1
• InChI: InChI=1S/C26H27Cl2N3O4S/c27-19-5-1-15(11-20(19)28)18(4-3-17(32)7-10-29)23-13-30-25(36-23)31-24(33)26(8-9-26)16-2-6-21-22(12-16)35-14-34-21/h1-2,5-6,11-13,17-18,32H,3-4,7-10,14,29H2,(H,30,31,33)/t17-,18-/m0/s1
• InChIKey: IKNQFDXDXMBAGE-ROUUACIJSA-N
• XLogP: 5.47
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 129260305) is N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is NCC[C@@H](O)CC[C@@H](c1ccc(Cl)c(Cl)c1)c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1.

What is the InChIKey of N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is IKNQFDXDXMBAGE-ROUUACIJSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c27-19-5-1-15(11-20(19)28)18(4-3-17(32)7-10-29)23-13-30-25(36-23)31-24(33)26(8-9-26)16-2-6-21-22(12-16)35-14-34-21/h1-2,5-6,11-13,17-18,32H,3-4,7-10,14,29H2,(H,30,31,33)/t17-,18-/m0/s1.

What are the key properties of N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 548.49 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S,4S)-6-amino-1-(3,4-dichlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129260305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).