4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide

C17H22N4O2S — CID 167875569

IUPAC4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide
SMILESCOc1ccc(C(=O)NC2CCCN(Cc3nncs3)CC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-23-15-6-4-13(5-7-15)17(22)19-14-3-2-9-21(10-8-14)11-16-20-18-12-24-16/h4-7,12,14H,2-3,8-11H2,1H3,(H,19,22)
InChIKeyKKSYSRIWEWGMIC-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.33
Rot. Bonds5

About 4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide

4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide (PubChem CID 167875569) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide
PubChem CID167875569
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide
SMILESCOc1ccc(C(=O)NC2CCCN(Cc3nncs3)CC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-23-15-6-4-13(5-7-15)17(22)19-14-3-2-9-21(10-8-14)11-16-20-18-12-24-16/h4-7,12,14H,2-3,8-11H2,1H3,(H,19,22)
InChIKeyKKSYSRIWEWGMIC-UHFFFAOYSA-N
XLogP2.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]benzamide
CID 33103457
N-(1-benzylpiperidin-4-yl)-4-(2-methoxyethoxy)benzamide
CID 17176539
N-[1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-4-yl]-4-methoxybenzamide
CID 43814693
4-methoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 39999639
N-(1-benzylpiperidin-4-yl)-3-[(4-methoxybenzoyl)amino]pyrazine-2-carboxamide
CID 42866621
N-[1-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]benzamide
CID 43049757
N-cyclohexyl-4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxamide
CID 3676198
N-(4-chlorocyclohexyl)-4-methoxybenzamide
CID 114297313
4-ethoxy-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 55959674
4-N-cyclohexyl-1-N-[2-(4-methoxyphenoxy)ethyl]benzene-1,4-dicarboxamide
CID 109044769
N-[(1S,3S)-3-hydroxycyclohexyl]-4-methoxybenzamide
CID 95983830

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide?
The IUPAC name of 4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide (CID 167875569) is 4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide is COc1ccc(C(=O)NC2CCCN(Cc3nncs3)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide?
The InChIKey is KKSYSRIWEWGMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-23-15-6-4-13(5-7-15)17(22)19-14-3-2-9-21(10-8-14)11-16-20-18-12-24-16/h4-7,12,14H,2-3,8-11H2,1H3,(H,19,22).
What are the key properties of 4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide?
4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide has a molecular weight of 346.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-(1,3,4-thiadiazol-2-ylmethyl)azepan-4-yl]benzamide is sourced from PubChem (CID 167875569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).