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

C18H28ClN5O2S — CID 54217784

IUPAC4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCNC(=S)NCCCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIInChI=1S/C18H28ClN5O2S/c1-21-18(27)22-5-3-6-24-7-4-12(11-24)10-23-17(25)13-8-14(19)15(20)9-16(13)26-2/h8-9,12H,3-7,10-11,20H2,1-2H3,(H,23,25)(H2,21,22,27)
InChIKeyQAKIPSGFAVNASC-UHFFFAOYSA-N
MW413.98 g/mol
LogP1.47
Rot. Bonds8

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

4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 54217784) has the molecular formula C18H28ClN5O2S and a molecular weight of 413.98 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID54217784
Molecular FormulaC18H28ClN5O2S
Molecular Weight413.98 g/mol
Exact Mass413.17
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCNC(=S)NCCCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIInChI=1S/C18H28ClN5O2S/c1-21-18(27)22-5-3-6-24-7-4-12(11-24)10-23-17(25)13-8-14(19)15(20)9-16(13)26-2/h8-9,12H,3-7,10-11,20H2,1-2H3,(H,23,25)(H2,21,22,27)
InChIKeyQAKIPSGFAVNASC-UHFFFAOYSA-N
XLogP1.47
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.98
LogP ≤ 51.47
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-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide
CID 54547589
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
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
N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide
CID 54404871
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide (CID 54217784) is 4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide is CNC(=S)NCCCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)C1.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is QAKIPSGFAVNASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O2S/c1-21-18(27)22-5-3-6-24-7-4-12(11-24)10-23-17(25)13-8-14(19)15(20)9-16(13)26-2/h8-9,12H,3-7,10-11,20H2,1-2H3,(H,23,25)(H2,21,22,27).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 413.98 g/mol, XLogP of 1.47, 8 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-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 54217784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).