(2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C27H24F2N4O2S2 — CID 59138672

IUPAC(2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCCC3)c(F)c2)s1
InChIInChI=1S/C27H24F2N4O2S2/c1-16(25(34)31-27-32-30-15-36-27)24(18-5-4-6-19(28)13-18)23-10-9-22(37-23)17-7-8-20(21(29)14-17)26(35)33-11-2-3-12-33/h4-10,13-16,24H,2-3,11-12H2,1H3,(H,31,32,34)/t16-,24-/m1/s1
InChIKeySJPBNZLLRHOLLM-VOIUYBSRSA-N
MW538.65 g/mol
LogP6.19
Rot. Bonds7

About (2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

(2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 59138672) has the molecular formula C27H24F2N4O2S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID59138672
Molecular FormulaC27H24F2N4O2S2
Molecular Weight538.65 g/mol
Exact Mass538.13
IUPAC Name(2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCCC3)c(F)c2)s1
InChIInChI=1S/C27H24F2N4O2S2/c1-16(25(34)31-27-32-30-15-36-27)24(18-5-4-6-19(28)13-18)23-10-9-22(37-23)17-7-8-20(21(29)14-17)26(35)33-11-2-3-12-33/h4-10,13-16,24H,2-3,11-12H2,1H3,(H,31,32,34)/t16-,24-/m1/s1
InChIKeySJPBNZLLRHOLLM-VOIUYBSRSA-N
XLogP6.19
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3,4-thiadiazol-2-yl]benzothiophene-2-carboxamide
CID 509426
(2S)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2469815
2,6-difluoro-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3220538
N-(5-((2-((4-fluorobenzyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 7191282
(4S,5S)-2-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]phenyl]-5-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide
CID 44594608
(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
2-Chloro-4-(5-((1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl)-2-thienyl)-N,N-dimethylbenzamide
CID 57329727
N-ethyl-4-[5-[(1R,2R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
CID 57329728
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
2-chloro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 59138513
4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzamide
CID 59138518
3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 59138524

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 59138672) is (2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is C[C@@H](C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCCC3)c(F)c2)s1.
What is the InChIKey of (2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is SJPBNZLLRHOLLM-VOIUYBSRSA-N. The full InChI is InChI=1S/C27H24F2N4O2S2/c1-16(25(34)31-27-32-30-15-36-27)24(18-5-4-6-19(28)13-18)23-10-9-22(37-23)17-7-8-20(21(29)14-17)26(35)33-11-2-3-12-33/h4-10,13-16,24H,2-3,11-12H2,1H3,(H,31,32,34)/t16-,24-/m1/s1.
What are the key properties of (2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
(2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 538.65 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(3-fluorophenyl)-3-[5-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 59138672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).