4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide

C26H25FN4O2S2 — CID 66788735

IUPAC4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide
SMILESCCN(C(=O)[C@@H](C)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)NC)cc2)s1)c1nncs1
InChIInChI=1S/C26H25FN4O2S2/c1-4-31(26-30-29-15-34-26)25(33)16(2)23(19-6-5-7-20(27)14-19)22-13-12-21(35-22)17-8-10-18(11-9-17)24(32)28-3/h5-16,23H,4H2,1-3H3,(H,28,32)/t16-,23-/m0/s1
InChIKeyJIKWSWWLSWKAPP-HJPURHCSSA-N
MW508.64 g/mol
LogP5.59
Rot. Bonds8

About 4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide

4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide (PubChem CID 66788735) has the molecular formula C26H25FN4O2S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide
PubChem CID66788735
Molecular FormulaC26H25FN4O2S2
Molecular Weight508.64 g/mol
Exact Mass508.14
IUPAC Name4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide
SMILESCCN(C(=O)[C@@H](C)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)NC)cc2)s1)c1nncs1
InChIInChI=1S/C26H25FN4O2S2/c1-4-31(26-30-29-15-34-26)25(33)16(2)23(19-6-5-7-20(27)14-19)22-13-12-21(35-22)17-8-10-18(11-9-17)24(32)28-3/h5-16,23H,4H2,1-3H3,(H,28,32)/t16-,23-/m0/s1
InChIKeyJIKWSWWLSWKAPP-HJPURHCSSA-N
XLogP5.59
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 143671006
2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
CID 143671085
N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
CID 59138632
(2R,3R)-3-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 59138558
N-ethyl-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
CID 59138692
3-(3-fluorophenyl)-3-(5-fluorothiophen-2-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 143671057
4-[5-[1-(3,5-difluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-ethyl-N-methylbenzamide
CID 59138656
2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid
CID 59138521
[4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;formaldehyde;molecular hydrogen
CID 143671015
(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 59138540
3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 59138566
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-N-methylbenzamide
CID 28620365

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide (CID 66788735) is 4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide is CCN(C(=O)[C@@H](C)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)NC)cc2)s1)c1nncs1.
What is the InChIKey of 4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide?
The InChIKey is JIKWSWWLSWKAPP-HJPURHCSSA-N. The full InChI is InChI=1S/C26H25FN4O2S2/c1-4-31(26-30-29-15-34-26)25(33)16(2)23(19-6-5-7-20(27)14-19)22-13-12-21(35-22)17-8-10-18(11-9-17)24(32)28-3/h5-16,23H,4H2,1-3H3,(H,28,32)/t16-,23-/m0/s1.
What are the key properties of 4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide?
4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide has a molecular weight of 508.64 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,2S)-3-[ethyl(1,3,4-thiadiazol-2-yl)amino]-1-(3-fluorophenyl)-2-methyl-3-oxopropyl]thiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 66788735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).