N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C25H23ClF3N3O4S2 — CID 59757121

About N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59757121) has the molecular formula C25H23ClF3N3O4S2 and a molecular weight of 586.06 g/mol. Its IUPAC name is N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 59757121
• Molecular Formula: C25H23ClF3N3O4S2
• Molecular Weight: 586.06 g/mol
• Exact Mass: 585.08
• IUPAC Name: N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: CC(C)(C)[S@@](=O)N[C@H](c1cnc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)s1)c1ccc(F)cc1Cl
• InChI: InChI=1S/C25H23ClF3N3O4S2/c1-23(2,3)38(34)32-20(15-6-5-14(27)11-16(15)26)19-12-30-22(37-19)31-21(33)24(8-9-24)13-4-7-17-18(10-13)36-25(28,29)35-17/h4-7,10-12,20,32H,8-9H2,1-3H3,(H,30,31,33)/t20-,38+/m0/s1
• InChIKey: JWNIHPKSGUQKQI-JVKYNMQJSA-N
• XLogP: 6.07
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.06
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59757121) is N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)[S@@](=O)N[C@H](c1cnc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)s1)c1ccc(F)cc1Cl.

What is the InChIKey of N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is JWNIHPKSGUQKQI-JVKYNMQJSA-N. The full InChI is InChI=1S/C25H23ClF3N3O4S2/c1-23(2,3)38(34)32-20(15-6-5-14(27)11-16(15)26)19-12-30-22(37-19)31-21(33)24(8-9-24)13-4-7-17-18(10-13)36-25(28,29)35-17/h4-7,10-12,20,32H,8-9H2,1-3H3,(H,30,31,33)/t20-,38+/m0/s1.

What are the key properties of N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 586.06 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59757121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).