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

C28H35N5O2S — CID 46852579

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide
SMILESCN(C)CCNC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C28H35N5O2S/c1-33(2)17-16-29-25(34)18-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27(35)30-28-32-31-26(36-28)19-20-6-4-3-5-7-20/h3-7,12-15,21-22H,8-11,16-19H2,1-2H3,(H,29,34)(H,30,32,35)
InChIKeyMWHHLPKNUNSEJT-UHFFFAOYSA-N
MW505.69 g/mol
LogP4.72
Rot. Bonds10

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

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide (PubChem CID 46852579) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide
PubChem CID46852579
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide
SMILESCN(C)CCNC(=O)CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1
InChIInChI=1S/C28H35N5O2S/c1-33(2)17-16-29-25(34)18-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27(35)30-28-32-31-26(36-28)19-20-6-4-3-5-7-20/h3-7,12-15,21-22H,8-11,16-19H2,1-2H3,(H,29,34)(H,30,32,35)
InChIKeyMWHHLPKNUNSEJT-UHFFFAOYSA-N
XLogP4.72
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.72
H-Bond Donors ≤ 52
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-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide (CID 46852579) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide is CN(C)CCNC(=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-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide?
The InChIKey is MWHHLPKNUNSEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-33(2)17-16-29-25(34)18-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27(35)30-28-32-31-26(36-28)19-20-6-4-3-5-7-20/h3-7,12-15,21-22H,8-11,16-19H2,1-2H3,(H,29,34)(H,30,32,35).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide has a molecular weight of 505.69 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 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-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide is sourced from PubChem (CID 46852579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).