4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide

C20H30ClN3O2S — CID 165115746

IUPAC4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1(N2CCSCC2)CCCCCC1
InChIInChI=1S/C20H30ClN3O2S/c1-26-18-13-17(22)16(21)12-15(18)19(25)23-14-20(6-4-2-3-5-7-20)24-8-10-27-11-9-24/h12-13H,2-11,14,22H2,1H3,(H,23,25)
InChIKeyVVMFEKNAVMUBOH-UHFFFAOYSA-N
MW412.00 g/mol
LogP3.80
Rot. Bonds5

About 4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide (PubChem CID 165115746) has the molecular formula C20H30ClN3O2S and a molecular weight of 412.00 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide
PubChem CID165115746
Molecular FormulaC20H30ClN3O2S
Molecular Weight412.00 g/mol
Exact Mass411.17
IUPAC Name4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1(N2CCSCC2)CCCCCC1
InChIInChI=1S/C20H30ClN3O2S/c1-26-18-13-17(22)16(21)12-15(18)19(25)23-14-20(6-4-2-3-5-7-20)24-8-10-27-11-9-24/h12-13H,2-11,14,22H2,1H3,(H,23,25)
InChIKeyVVMFEKNAVMUBOH-UHFFFAOYSA-N
XLogP3.80
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]benzamide
CID 120646901
2,4-dichloro-5-fluoro-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 39177580
5-amino-2-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]benzamide
CID 120643871
2-methoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5-sulfamoylbenzamide
CID 2561314
4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 119836255
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
4-amino-5-chloro-2-methoxy-N-[(4-methylsulfanyloxan-4-yl)methyl]benzamide;hydrochloride
CID 119805573
2,3,4-trimethoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 2449625
4-amino-5-chloro-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 122080226
4-amino-5-chloro-2-methoxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 119790756
4-amino-N-[(4-benzylthiomorpholin-3-yl)methyl]-5-chloro-2-methoxybenzamide
CID 10024275
4-amino-5-chloro-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methoxybenzamide
CID 119901818

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide (CID 165115746) is 4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1(N2CCSCC2)CCCCCC1.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide?
The InChIKey is VVMFEKNAVMUBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2S/c1-26-18-13-17(22)16(21)12-15(18)19(25)23-14-20(6-4-2-3-5-7-20)24-8-10-27-11-9-24/h12-13H,2-11,14,22H2,1H3,(H,23,25).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide has a molecular weight of 412.00 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide is sourced from PubChem (CID 165115746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).