N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide

C28H34N4O3S — CID 46852423

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide
SMILESCC(C)(O)CNC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C28H34N4O3S/c1-28(2,35)18-29-24(33)16-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(34)30-27-32-31-25(36-27)17-19-6-4-3-5-7-19/h3-7,12-15,20-21,35H,8-11,16-18H2,1-2H3,(H,29,33)(H,30,32,34)
InChIKeyWPYWTBOVPJKUSG-UHFFFAOYSA-N
MW506.67 g/mol
LogP4.93
Rot. Bonds9

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide (PubChem CID 46852423) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide
PubChem CID46852423
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide
SMILESCC(C)(O)CNC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C28H34N4O3S/c1-28(2,35)18-29-24(33)16-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(34)30-27-32-31-25(36-27)17-19-6-4-3-5-7-19/h3-7,12-15,20-21,35H,8-11,16-18H2,1-2H3,(H,29,33)(H,30,32,34)
InChIKeyWPYWTBOVPJKUSG-UHFFFAOYSA-N
XLogP4.93
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide (CID 46852423) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide is CC(C)(O)CNC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide?
The InChIKey is WPYWTBOVPJKUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-28(2,35)18-29-24(33)16-20-8-10-21(11-9-20)22-12-14-23(15-13-22)26(34)30-27-32-31-25(36-27)17-19-6-4-3-5-7-19/h3-7,12-15,20-21,35H,8-11,16-18H2,1-2H3,(H,29,33)(H,30,32,34).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide has a molecular weight of 506.67 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide is sourced from PubChem (CID 46852423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).