4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol

C23H26F2N4OS2 — CID 143107537

About 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol

4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol (PubChem CID 143107537) has the molecular formula C23H26F2N4OS2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol.

Molecular Properties

• Compound Name: 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol
• PubChem CID: 143107537
• Molecular Formula: C23H26F2N4OS2
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.15
• IUPAC Name: 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol
• SMILES: CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)Nc1cnsn1)CSC2
• InChI: InChI=1S/C23H26F2N4OS2/c1-2-14-3-4-16-12-31-13-21(19(16)7-14)26-10-22(30)20(28-23-11-27-32-29-23)8-15-5-17(24)9-18(25)6-15/h3-7,9,11,20-22,26,30H,2,8,10,12-13H2,1H3,(H,28,29)
• InChIKey: AQHOXBCAWOYLBG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 70.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol?

The IUPAC name of 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol (CID 143107537) is 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol.

What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol?

The canonical SMILES for 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol is CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)Nc1cnsn1)CSC2.

What is the InChIKey of 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol?

The InChIKey is AQHOXBCAWOYLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4OS2/c1-2-14-3-4-16-12-31-13-21(19(16)7-14)26-10-22(30)20(28-23-11-27-32-29-23)8-15-5-17(24)9-18(25)6-15/h3-7,9,11,20-22,26,30H,2,8,10,12-13H2,1H3,(H,28,29).

What are the key properties of 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol?

4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol has a molecular weight of 476.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-difluorophenyl)-1-[(6-ethyl-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,2,5-thiadiazol-3-ylamino)butan-2-ol is sourced from PubChem (CID 143107537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).