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

C27H32N4O4S — CID 46852425

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide
SMILESO=C(CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1)NCC(O)CO
InChIInChI=1S/C27H32N4O4S/c32-17-23(33)16-28-24(34)14-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(35)29-27-31-30-25(36-27)15-18-4-2-1-3-5-18/h1-5,10-13,19-20,23,32-33H,6-9,14-17H2,(H,28,34)(H,29,31,35)
InChIKeyZIOQFDKBBKCFOJ-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.51
Rot. Bonds10

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

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide (PubChem CID 46852425) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide
PubChem CID46852425
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide
SMILESO=C(CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1)NCC(O)CO
InChIInChI=1S/C27H32N4O4S/c32-17-23(33)16-28-24(34)14-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(35)29-27-31-30-25(36-27)15-18-4-2-1-3-5-18/h1-5,10-13,19-20,23,32-33H,6-9,14-17H2,(H,28,34)(H,29,31,35)
InChIKeyZIOQFDKBBKCFOJ-UHFFFAOYSA-N
XLogP3.51
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide (CID 46852425) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide is O=C(CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1)NCC(O)CO.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide?
The InChIKey is ZIOQFDKBBKCFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c32-17-23(33)16-28-24(34)14-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(35)29-27-31-30-25(36-27)15-18-4-2-1-3-5-18/h1-5,10-13,19-20,23,32-33H,6-9,14-17H2,(H,28,34)(H,29,31,35).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide has a molecular weight of 508.64 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]cyclohexyl]benzamide is sourced from PubChem (CID 46852425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).