4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

C23H25N5O5S2 — CID 90461315

IUPAC4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1NC(=O)CN1CCOCC1
InChIInChI=1S/C23H25N5O5S2/c1-35(31,32)15-18-8-7-17(13-19(18)24-20(29)14-28-9-11-33-12-10-28)21(30)25-23-27-26-22(34-23)16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,24,29)(H,25,27,30)
InChIKeyLWANVTRQRKFEOL-UHFFFAOYSA-N
MW515.62 g/mol
LogP2.27
Rot. Bonds8

About 4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide

4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 90461315) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID90461315
Molecular FormulaC23H25N5O5S2
Molecular Weight515.62 g/mol
Exact Mass515.13
IUPAC Name4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1NC(=O)CN1CCOCC1
InChIInChI=1S/C23H25N5O5S2/c1-35(31,32)15-18-8-7-17(13-19(18)24-20(29)14-28-9-11-33-12-10-28)21(30)25-23-27-26-22(34-23)16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,24,29)(H,25,27,30)
InChIKeyLWANVTRQRKFEOL-UHFFFAOYSA-N
XLogP2.27
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide (CID 90461315) is 4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1NC(=O)CN1CCOCC1.
What is the InChIKey of 4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is LWANVTRQRKFEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S2/c1-35(31,32)15-18-8-7-17(13-19(18)24-20(29)14-28-9-11-33-12-10-28)21(30)25-23-27-26-22(34-23)16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,24,29)(H,25,27,30).
What are the key properties of 4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide?
4-(methylsulfonylmethyl)-3-[(2-morpholin-4-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 515.62 g/mol, XLogP of 2.27, 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-ylacetyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 90461315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).