(4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide

C28H25FN4O3S2 — CID 44594611

About (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide

(4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide (PubChem CID 44594611) has the molecular formula C28H25FN4O3S2 and a molecular weight of 548.67 g/mol. Its IUPAC name is (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide
• PubChem CID: 44594611
• Molecular Formula: C28H25FN4O3S2
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.14
• IUPAC Name: (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide
• SMILES: C[C@]1(C(=O)Nc2nncs2)Cc2sc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C28H25FN4O3S2/c1-28(26(35)31-27-32-30-16-37-27)15-23-21(24(28)19-3-2-4-20(29)13-19)14-22(38-23)17-5-7-18(8-6-17)25(34)33-9-11-36-12-10-33/h2-8,13-14,16,24H,9-12,15H2,1H3,(H,31,32,35)/t24-,28+/m1/s1
• InChIKey: DLCZEEIARSPQHY-YWEHKCAJSA-N
• XLogP: 5.21
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?

The IUPAC name of (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide (CID 44594611) is (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide.

What is the SMILES notation for (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?

The canonical SMILES for (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide is C[C@]1(C(=O)Nc2nncs2)Cc2sc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2[C@H]1c1cccc(F)c1.

What is the InChIKey of (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?

The InChIKey is DLCZEEIARSPQHY-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H25FN4O3S2/c1-28(26(35)31-27-32-30-16-37-27)15-23-21(24(28)19-3-2-4-20(29)13-19)14-22(38-23)17-5-7-18(8-6-17)25(34)33-9-11-36-12-10-33/h2-8,13-14,16,24H,9-12,15H2,1H3,(H,31,32,35)/t24-,28+/m1/s1.

What are the key properties of (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide?

(4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-(3-fluorophenyl)-5-methyl-2-[4-(morpholine-4-carbonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide is sourced from PubChem (CID 44594611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).