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

C27H25FN4O3S2 — CID 59138524

IUPAC3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nncs1)C(c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C27H25FN4O3S2/c1-17(25(33)30-27-31-29-16-36-27)24(20-3-2-4-21(28)15-20)23-10-9-22(37-23)18-5-7-19(8-6-18)26(34)32-11-13-35-14-12-32/h2-10,15-17,24H,11-14H2,1H3,(H,30,31,33)
InChIKeyVDBADMSVFFNDKG-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.28
Rot. Bonds7

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

3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 59138524) has the molecular formula C27H25FN4O3S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID59138524
Molecular FormulaC27H25FN4O3S2
Molecular Weight536.65 g/mol
Exact Mass536.14
IUPAC Name3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nncs1)C(c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C27H25FN4O3S2/c1-17(25(33)30-27-31-29-16-36-27)24(20-3-2-4-21(28)15-20)23-10-9-22(37-23)18-5-7-19(8-6-18)26(34)32-11-13-35-14-12-32/h2-10,15-17,24H,11-14H2,1H3,(H,30,31,33)
InChIKeyVDBADMSVFFNDKG-UHFFFAOYSA-N
XLogP5.28
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 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) is 3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C(=O)Nc1nncs1)C(c1cccc(F)c1)c1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)s1.
What is the InChIKey of 3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is VDBADMSVFFNDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S2/c1-17(25(33)30-27-31-29-16-36-27)24(20-3-2-4-21(28)15-20)23-10-9-22(37-23)18-5-7-19(8-6-18)26(34)32-11-13-35-14-12-32/h2-10,15-17,24H,11-14H2,1H3,(H,30,31,33).
What are the key properties of 3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 536.65 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-methyl-3-[5-[4-(morpholine-4-carbonyl)phenyl]thiophen-2-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 59138524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).