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

C27H27FN4O2S2 — CID 59138692

IUPACN-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
SMILESCCN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1
InChIInChI=1S/C27H27FN4O2S2/c1-5-32(4)24(33)18-11-9-17(10-12-18)21-13-14-22(36-21)23(19-7-6-8-20(28)15-19)27(2,3)25(34)30-26-31-29-16-35-26/h6-16,23H,5H2,1-4H3,(H,30,31,34)/t23-/m1/s1
InChIKeyJRZNGKYKIHCQHO-HSZRJFAPSA-N
MW522.67 g/mol
LogP6.29
Rot. Bonds8

About 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

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 (PubChem CID 59138692) has the molecular formula C27H27FN4O2S2 and a molecular weight of 522.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID59138692
Molecular FormulaC27H27FN4O2S2
Molecular Weight522.67 g/mol
Exact Mass522.16
IUPAC NameN-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
SMILESCCN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1
InChIInChI=1S/C27H27FN4O2S2/c1-5-32(4)24(33)18-11-9-17(10-12-18)21-13-14-22(36-21)23(19-7-6-8-20(28)15-19)27(2,3)25(34)30-26-31-29-16-35-26/h6-16,23H,5H2,1-4H3,(H,30,31,34)/t23-/m1/s1
InChIKeyJRZNGKYKIHCQHO-HSZRJFAPSA-N
XLogP6.29
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2,2-dimethyl-3-oxo-1-phenyl-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N,N-dipropylbenzamide
CID 66789610
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
2-fluoro-4-[5-[(1R)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid;(3R)-3-[5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-3-(3-fluorophenyl)-2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 162188567
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
[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
(3R)-3-(3-fluorophenyl)-3-[5-(4-formylphenyl)thiophen-2-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 143671006
3-(3-fluorophenyl)-2,2-dimethyl-3-(5-methylthiophen-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 89272327
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
(5R)-2-[4-[ethyl(methyl)carbamoyl]phenyl]-5-methyl-N-(1,3,4-thiadiazol-2-yl)-4,6-dihydrocyclopenta[b]thiophene-5-carboxamide
CID 70943318
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)C(C)(C)C(=O)Nc3nncs3)s2)cc1.
What is the InChIKey of 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?
The InChIKey is JRZNGKYKIHCQHO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27FN4O2S2/c1-5-32(4)24(33)18-11-9-17(10-12-18)21-13-14-22(36-21)23(19-7-6-8-20(28)15-19)27(2,3)25(34)30-26-31-29-16-35-26/h6-16,23H,5H2,1-4H3,(H,30,31,34)/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 522.67 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59138692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).