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

C26H28ClN3O4S — CID 129260316

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

N-[5-[(1S,4S)-6-amino-1-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 129260316) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[5-[(1S,4S)-6-amino-1-(2-chlorophenyl)-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-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 129260316
• Molecular Formula: C26H28ClN3O4S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.15
• IUPAC Name: N-[5-[(1S,4S)-6-amino-1-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: NCC[C@@H](O)CC[C@H](c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl
• InChI: InChI=1S/C26H28ClN3O4S/c27-20-4-2-1-3-18(20)19(7-6-17(31)9-12-28)23-14-29-25(35-23)30-24(32)26(10-11-26)16-5-8-21-22(13-16)34-15-33-21/h1-5,8,13-14,17,19,31H,6-7,9-12,15,28H2,(H,29,30,32)/t17-,19-/m0/s1
• InChIKey: RNLZVEGOYNTZEU-HKUYNNGSSA-N
• XLogP: 4.82
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	4.82
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-(2-chlorophenyl)-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-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 129260316) is N-[5-[(1S,4S)-6-amino-1-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is NCC[C@@H](O)CC[C@H](c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1ccccc1Cl.

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

The InChIKey is RNLZVEGOYNTZEU-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c27-20-4-2-1-3-18(20)19(7-6-17(31)9-12-28)23-14-29-25(35-23)30-24(32)26(10-11-26)16-5-8-21-22(13-16)34-15-33-21/h1-5,8,13-14,17,19,31H,6-7,9-12,15,28H2,(H,29,30,32)/t17-,19-/m0/s1.

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

N-[5-[(1S,4S)-6-amino-1-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 4.82, 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-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129260316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).