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

C30H37N5O3S — CID 46852578

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide
SMILESO=C(CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1)NCCN1CCOCC1
InChIInChI=1S/C30H37N5O3S/c36-27(31-14-15-35-16-18-38-19-17-35)20-23-6-8-24(9-7-23)25-10-12-26(13-11-25)29(37)32-30-34-33-28(39-30)21-22-4-2-1-3-5-22/h1-5,10-13,23-24H,6-9,14-21H2,(H,31,36)(H,32,34,37)
InChIKeyFZVCIPJZXKGCBB-UHFFFAOYSA-N
MW547.73 g/mol
LogP4.49
Rot. Bonds10

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

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide (PubChem CID 46852578) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide
PubChem CID46852578
Molecular FormulaC30H37N5O3S
Molecular Weight547.73 g/mol
Exact Mass547.26
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide
SMILESO=C(CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1)NCCN1CCOCC1
InChIInChI=1S/C30H37N5O3S/c36-27(31-14-15-35-16-18-38-19-17-35)20-23-6-8-24(9-7-23)25-10-12-26(13-11-25)29(37)32-30-34-33-28(39-30)21-22-4-2-1-3-5-22/h1-5,10-13,23-24H,6-9,14-21H2,(H,31,36)(H,32,34,37)
InChIKeyFZVCIPJZXKGCBB-UHFFFAOYSA-N
XLogP4.49
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.73
LogP ≤ 54.49
H-Bond Donors ≤ 52
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-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide (CID 46852578) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide is O=C(CC1CCC(c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1)NCCN1CCOCC1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide?
The InChIKey is FZVCIPJZXKGCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S/c36-27(31-14-15-35-16-18-38-19-17-35)20-23-6-8-24(9-7-23)25-10-12-26(13-11-25)29(37)32-30-34-33-28(39-30)21-22-4-2-1-3-5-22/h1-5,10-13,23-24H,6-9,14-21H2,(H,31,36)(H,32,34,37).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide has a molecular weight of 547.73 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 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-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide is sourced from PubChem (CID 46852578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).