4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide

C24H37ClN4O3S — CID 87509046

IUPAC4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
SMILESCCCC(=S)N1CCC(CN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)C(OC)C2)CC1
InChIInChI=1S/C24H37ClN4O3S/c1-4-5-23(33)29-10-6-16(7-11-29)14-28-9-8-20(22(15-28)32-3)27-24(30)17-12-18(25)19(26)13-21(17)31-2/h12-13,16,20,22H,4-11,14-15,26H2,1-3H3,(H,27,30)
InChIKeyBGIXCIRXTIHGGO-UHFFFAOYSA-N
MW497.11 g/mol
LogP3.59
Rot. Bonds8

About 4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide

4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide (PubChem CID 87509046) has the molecular formula C24H37ClN4O3S and a molecular weight of 497.11 g/mol. Its IUPAC name is 4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
PubChem CID87509046
Molecular FormulaC24H37ClN4O3S
Molecular Weight497.11 g/mol
Exact Mass496.23
IUPAC Name4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
SMILESCCCC(=S)N1CCC(CN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)C(OC)C2)CC1
InChIInChI=1S/C24H37ClN4O3S/c1-4-5-23(33)29-10-6-16(7-11-29)14-28-9-8-20(22(15-28)32-3)27-24(30)17-12-18(25)19(26)13-21(17)31-2/h12-13,16,20,22H,4-11,14-15,26H2,1-3H3,(H,27,30)
InChIKeyBGIXCIRXTIHGGO-UHFFFAOYSA-N
XLogP3.59
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.11
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 87509170
4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 87509278
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
propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate
CID 68592826
4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 25016333
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-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
CID 19994835
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[(1-propanoylpiperidin-3-yl)methyl]piperidin-4-yl]benzamide
CID 68593871
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 68593031
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593732
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593727
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide (CID 87509046) is 4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide is CCCC(=S)N1CCC(CN2CCC(NC(=O)c3cc(Cl)c(N)cc3OC)C(OC)C2)CC1.
What is the InChIKey of 4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide?
The InChIKey is BGIXCIRXTIHGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN4O3S/c1-4-5-23(33)29-10-6-16(7-11-29)14-28-9-8-20(22(15-28)32-3)27-24(30)17-12-18(25)19(26)13-21(17)31-2/h12-13,16,20,22H,4-11,14-15,26H2,1-3H3,(H,27,30).
What are the key properties of 4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide?
4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide has a molecular weight of 497.11 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 87509046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).