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

C25H22ClFN4O2S2 — CID 59138507

IUPAC2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
SMILESC[C@@H](C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N(C)C)c(Cl)c2)s1
InChIInChI=1S/C25H22ClFN4O2S2/c1-14(23(32)29-25-30-28-13-34-25)22(16-5-4-6-17(27)11-16)21-10-9-20(35-21)15-7-8-18(19(26)12-15)24(33)31(2)3/h4-14,22H,1-3H3,(H,29,30,32)/t14-,22+/m1/s1
InChIKeySSYJYHHDDHGYCX-PEBXRYMYSA-N
MW529.06 g/mol
LogP6.17
Rot. Bonds7

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

2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide (PubChem CID 59138507) has the molecular formula C25H22ClFN4O2S2 and a molecular weight of 529.06 g/mol. Its IUPAC name is 2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
PubChem CID59138507
Molecular FormulaC25H22ClFN4O2S2
Molecular Weight529.06 g/mol
Exact Mass528.09
IUPAC Name2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
SMILESC[C@@H](C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N(C)C)c(Cl)c2)s1
InChIInChI=1S/C25H22ClFN4O2S2/c1-14(23(32)29-25-30-28-13-34-25)22(16-5-4-6-17(27)11-16)21-10-9-20(35-21)15-7-8-18(19(26)12-15)24(33)31(2)3/h4-14,22H,1-3H3,(H,29,30,32)/t14-,22+/m1/s1
InChIKeySSYJYHHDDHGYCX-PEBXRYMYSA-N
XLogP6.17
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide (CID 59138507) is 2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide is C[C@@H](C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N(C)C)c(Cl)c2)s1.
What is the InChIKey of 2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?
The InChIKey is SSYJYHHDDHGYCX-PEBXRYMYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2S2/c1-14(23(32)29-25-30-28-13-34-25)22(16-5-4-6-17(27)11-16)21-10-9-20(35-21)15-7-8-18(19(26)12-15)24(33)31(2)3/h4-14,22H,1-3H3,(H,29,30,32)/t14-,22+/m1/s1.
What are the key properties of 2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide?
2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide has a molecular weight of 529.06 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[(1S,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59138507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).