(5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione

C50H48F4N10O4S2 — CID 122696399

About (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione

(5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione (PubChem CID 122696399) has the molecular formula C50H48F4N10O4S2 and a molecular weight of 993.13 g/mol. Its IUPAC name is (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione.

Molecular Properties

• Compound Name: (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione
• PubChem CID: 122696399
• Molecular Formula: C50H48F4N10O4S2
• Molecular Weight: 993.13 g/mol
• Exact Mass: 992.32
• IUPAC Name: (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione
• SMILES: COC(CC[C@@](OC)(C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1cccnc1)c1cccnc1)(C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C50H48F4N10O4S2/c1-67-47(33-11-7-25-57-31-33,45(65)63-49(19-9-23-55,34-12-8-26-58-32-34)69-43(61-63)37-29-35(51)15-17-39(37)53)21-22-48(68-2,41-13-3-5-27-59-41)46(66)64-50(20-10-24-56,42-14-4-6-28-60-42)70-44(62-64)38-30-36(52)16-18-40(38)54/h3-8,11-18,25-32H,9-10,19-24,55-56H2,1-2H3/t47-,48?,49?,50?/m0/s1
• InChIKey: SHMMLWBFIPKMEO-UCAOSVRMSA-N
• XLogP: 8.05
• TPSA: 187.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.13
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione?

The IUPAC name of (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione (CID 122696399) is (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione.

What is the SMILES notation for (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione?

The canonical SMILES for (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione is COC(CC[C@@](OC)(C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1cccnc1)c1cccnc1)(C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccn1)c1ccccn1.

What is the InChIKey of (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione?

The InChIKey is SHMMLWBFIPKMEO-UCAOSVRMSA-N. The full InChI is InChI=1S/C50H48F4N10O4S2/c1-67-47(33-11-7-25-57-31-33,45(65)63-49(19-9-23-55,34-12-8-26-58-32-34)69-43(61-63)37-29-35(51)15-17-39(37)53)21-22-48(68-2,41-13-3-5-27-59-41)46(66)64-50(20-10-24-56,42-14-4-6-28-60-42)70-44(62-64)38-30-36(52)16-18-40(38)54/h3-8,11-18,25-32H,9-10,19-24,55-56H2,1-2H3/t47-,48?,49?,50?/m0/s1.

What are the key properties of (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione?

(5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione has a molecular weight of 993.13 g/mol, XLogP of 8.05, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-2-yl-1,3,4-thiadiazol-3-yl]-6-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-pyridin-3-yl-1,3,4-thiadiazol-3-yl]-2,5-dimethoxy-2-pyridin-2-yl-5-pyridin-3-ylhexane-1,6-dione is sourced from PubChem (CID 122696399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).