4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide

C22H34ClN5O2S — CID 10205298

IUPAC4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=S)N(C)C)CC2)CC1
InChIInChI=1S/C22H34ClN5O2S/c1-26(2)22(31)28-10-4-15(5-11-28)14-27-8-6-16(7-9-27)25-21(29)17-12-18(23)19(24)13-20(17)30-3/h12-13,15-16H,4-11,14,24H2,1-3H3,(H,25,29)
InChIKeyKNDBMEOYRFLLMZ-UHFFFAOYSA-N
MW468.07 g/mol
LogP2.68
Rot. Bonds5

About 4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide

4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide (PubChem CID 10205298) has the molecular formula C22H34ClN5O2S and a molecular weight of 468.07 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
PubChem CID10205298
Molecular FormulaC22H34ClN5O2S
Molecular Weight468.07 g/mol
Exact Mass467.21
IUPAC Name4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=S)N(C)C)CC2)CC1
InChIInChI=1S/C22H34ClN5O2S/c1-26(2)22(31)28-10-4-15(5-11-28)14-27-8-6-16(7-9-27)25-21(29)17-12-18(23)19(24)13-20(17)30-3/h12-13,15-16H,4-11,14,24H2,1-3H3,(H,25,29)
InChIKeyKNDBMEOYRFLLMZ-UHFFFAOYSA-N
XLogP2.68
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.07
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[1-[[1-[3-(dimethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786710
4-amino-5-chloro-2-methoxy-N-[1-[[1-(oxolane-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 23434014
4-amino-5-chloro-N-[1-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide
CID 139786696
4-amino-2-methoxy-5-methyl-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 20689433
4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 87509046
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
4-amino-5-bromo-N-[1-[(1-but-2-ynoylpiperidin-4-yl)methyl]piperidin-4-yl]-2-methoxybenzamide
CID 11454663
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 87509749
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 87509170
4-amino-5-chloro-N-[1-(cyclohexa-1,4-dien-1-ylmethyl)piperidin-4-yl]-2-methoxybenzamide;hydrate;hydrochloride
CID 70607387
4-amino-5-chloro-2-methoxy-N-[(4R)-3-methoxy-1-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 69067237
4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 25016333

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide (CID 10205298) is 4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(C(=S)N(C)C)CC2)CC1.
What is the InChIKey of 4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide?
The InChIKey is KNDBMEOYRFLLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN5O2S/c1-26(2)22(31)28-10-4-15(5-11-28)14-27-8-6-16(7-9-27)25-21(29)17-12-18(23)19(24)13-20(17)30-3/h12-13,15-16H,4-11,14,24H2,1-3H3,(H,25,29).
What are the key properties of 4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide?
4-amino-5-chloro-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide has a molecular weight of 468.07 g/mol, XLogP of 2.68, 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-N-[1-[[1-(dimethylcarbamothioyl)piperidin-4-yl]methyl]piperidin-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 10205298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).