(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

C28H26F2N4O3S2 — CID 59138547

IUPAC(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
SMILESCC(C)(C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)c(F)c2)s1
InChIInChI=1S/C28H26F2N4O3S2/c1-28(2,26(36)32-27-33-31-16-38-27)24(18-4-3-5-19(29)14-18)23-9-8-22(39-23)17-6-7-20(21(30)15-17)25(35)34-10-12-37-13-11-34/h3-9,14-16,24H,10-13H2,1-2H3,(H,32,33,36)/t24-/m0/s1
InChIKeyLNGSORGYKKQOAV-DEOSSOPVSA-N
MW568.67 g/mol
LogP5.81
Rot. Bonds7

About (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

(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 (PubChem CID 59138547) has the molecular formula C28H26F2N4O3S2 and a molecular weight of 568.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59138547
Molecular FormulaC28H26F2N4O3S2
Molecular Weight568.67 g/mol
Exact Mass568.14
IUPAC Name(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
SMILESCC(C)(C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)c(F)c2)s1
InChIInChI=1S/C28H26F2N4O3S2/c1-28(2,26(36)32-27-33-31-16-38-27)24(18-4-3-5-19(29)14-18)23-9-8-22(39-23)17-6-7-20(21(30)15-17)25(35)34-10-12-37-13-11-34/h3-9,14-16,24H,10-13H2,1-2H3,(H,32,33,36)/t24-/m0/s1
InChIKeyLNGSORGYKKQOAV-DEOSSOPVSA-N
XLogP5.81
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 59138547) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C(=O)Nc1nncs1)[C@@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)c(F)c2)s1.
What is the InChIKey of (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?
The InChIKey is LNGSORGYKKQOAV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26F2N4O3S2/c1-28(2,26(36)32-27-33-31-16-38-27)24(18-4-3-5-19(29)14-18)23-9-8-22(39-23)17-6-7-20(21(30)15-17)25(35)34-10-12-37-13-11-34/h3-9,14-16,24H,10-13H2,1-2H3,(H,32,33,36)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.67 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59138547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).