4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide

C19H30ClN5O2S — CID 54547589

IUPAC4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCNC(=S)NCCCCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIInChI=1S/C19H30ClN5O2S/c1-22-19(28)23-6-3-4-7-25-8-5-13(12-25)11-24-18(26)14-9-15(20)16(21)10-17(14)27-2/h9-10,13H,3-8,11-12,21H2,1-2H3,(H,24,26)(H2,22,23,28)
InChIKeyZHPQQZQTMJZMMR-UHFFFAOYSA-N
MW428.00 g/mol
LogP1.86
Rot. Bonds9

About 4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 54547589) has the molecular formula C19H30ClN5O2S and a molecular weight of 428.00 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID54547589
Molecular FormulaC19H30ClN5O2S
Molecular Weight428.00 g/mol
Exact Mass427.18
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCNC(=S)NCCCCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIInChI=1S/C19H30ClN5O2S/c1-22-19(28)23-6-3-4-7-25-8-5-13(12-25)11-24-18(26)14-9-15(20)16(21)10-17(14)27-2/h9-10,13H,3-8,11-12,21H2,1-2H3,(H,24,26)(H2,22,23,28)
InChIKeyZHPQQZQTMJZMMR-UHFFFAOYSA-N
XLogP1.86
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide
CID 54217784
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-5-chloro-2-methoxy-N-[[(3R)-1-[6-(phenylcarbamoylamino)hexyl]pyrrolidin-3-yl]methyl]benzamide
CID 22941690
N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide
CID 54404871
4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
N-[2-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]ethyl]-1-methylindole-3-carboxamide
CID 54330977
CID 59280146
CID 59280146
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569
4-amino-5-chloro-N-[[1-[5-(cyclohexylmethoxy)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 70076286
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide (CID 54547589) is 4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide is CNC(=S)NCCCCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)C1.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is ZHPQQZQTMJZMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O2S/c1-22-19(28)23-6-3-4-7-25-8-5-13(12-25)11-24-18(26)14-9-15(20)16(21)10-17(14)27-2/h9-10,13H,3-8,11-12,21H2,1-2H3,(H,24,26)(H2,22,23,28).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 428.00 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 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-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 54547589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).