4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

C24H27N5O5S2 — CID 86292833

IUPAC4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C(=O)Nc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1CS(C)(=O)=O)N1CCOCC1
InChIInChI=1S/C24H27N5O5S2/c1-16(29-10-12-34-13-11-29)21(30)25-20-14-18(8-9-19(20)15-36(2,32)33)22(31)26-24-28-27-23(35-24)17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,25,30)(H,26,28,31)
InChIKeyLEXYYYQSYQYHHY-UHFFFAOYSA-N
MW529.64 g/mol
LogP2.66
Rot. Bonds8

About 4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 86292833) has the molecular formula C24H27N5O5S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID86292833
Molecular FormulaC24H27N5O5S2
Molecular Weight529.64 g/mol
Exact Mass529.15
IUPAC Name4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C(=O)Nc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1CS(C)(=O)=O)N1CCOCC1
InChIInChI=1S/C24H27N5O5S2/c1-16(29-10-12-34-13-11-29)21(30)25-20-14-18(8-9-19(20)15-36(2,32)33)22(31)26-24-28-27-23(35-24)17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,25,30)(H,26,28,31)
InChIKeyLEXYYYQSYQYHHY-UHFFFAOYSA-N
XLogP2.66
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 90461315
(2R)-2-morpholin-4-yl-N-(2-phenylphenyl)propanamide
CID 1429478
N-[4-fluoro-3-(2-morpholin-4-ylpropanoylamino)phenyl]-4-phenylbenzamide
CID 123219708
N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide
CID 90459105
3-morpholin-4-ylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 55455571
3-(2-chloropropanoylamino)-4-(difluoromethoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 90462881
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309
3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 43033712
N-[3-[[(2R)-2-morpholin-4-ylpropanoyl]amino]-4-(trifluoromethoxy)phenyl]-4-phenylbenzamide
CID 86299604
4-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92546648
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-ylpropanamide
CID 19256692
3,4-difluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991331

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (CID 86292833) is 4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is CC(C(=O)Nc1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1CS(C)(=O)=O)N1CCOCC1.
What is the InChIKey of 4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LEXYYYQSYQYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S2/c1-16(29-10-12-34-13-11-29)21(30)25-20-14-18(8-9-19(20)15-36(2,32)33)22(31)26-24-28-27-23(35-24)17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,25,30)(H,26,28,31).
What are the key properties of 4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 529.64 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylpropanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 86292833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).