2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide

C30H32ClFN4O2S2 — CID 59138559

About 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide

2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide (PubChem CID 59138559) has the molecular formula C30H32ClFN4O2S2 and a molecular weight of 599.20 g/mol. Its IUPAC name is 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide
• PubChem CID: 59138559
• Molecular Formula: C30H32ClFN4O2S2
• Molecular Weight: 599.20 g/mol
• Exact Mass: 598.16
• IUPAC Name: 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide
• SMILES: CCCN(CCC)C(=O)c1ccc(-c2ccc([C@H](c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1Cl
• InChI: InChI=1S/C30H32ClFN4O2S2/c1-5-14-36(15-6-2)27(37)22-11-10-19(17-23(22)31)24-12-13-25(40-24)26(20-8-7-9-21(32)16-20)30(3,4)28(38)34-29-35-33-18-39-29/h7-13,16-18,26H,5-6,14-15H2,1-4H3,(H,34,35,38)/t26-/m0/s1
• InChIKey: AKLKALIULDDCBU-SANMLTNESA-N
• XLogP: 8.12
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.20
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide?

The IUPAC name of 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide (CID 59138559) is 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide.

What is the SMILES notation for 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide?

The canonical SMILES for 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1ccc(-c2ccc([C@H](c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1Cl.

What is the InChIKey of 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide?

The InChIKey is AKLKALIULDDCBU-SANMLTNESA-N. The full InChI is InChI=1S/C30H32ClFN4O2S2/c1-5-14-36(15-6-2)27(37)22-11-10-19(17-23(22)31)24-12-13-25(40-24)26(20-8-7-9-21(32)16-20)30(3,4)28(38)34-29-35-33-18-39-29/h7-13,16-18,26H,5-6,14-15H2,1-4H3,(H,34,35,38)/t26-/m0/s1.

What are the key properties of 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide?

2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide has a molecular weight of 599.20 g/mol, XLogP of 8.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide is sourced from PubChem (CID 59138559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).