N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide

C18H23Cl2N5O2S — CID 145367541

IUPACN-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
SMILESCC(=O)NSN1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)C(CN)C1
InChIInChI=1S/C18H23Cl2N5O2S/c1-10(26)23-28-25-6-5-14(11(8-21)9-25)22-18(27)16-7-12-15(24(16)2)4-3-13(19)17(12)20/h3-4,7,11,14H,5-6,8-9,21H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyKBKMEVWTABOVAC-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.56
Rot. Bonds5

About N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide

N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide (PubChem CID 145367541) has the molecular formula C18H23Cl2N5O2S and a molecular weight of 444.39 g/mol. Its IUPAC name is N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
PubChem CID145367541
Molecular FormulaC18H23Cl2N5O2S
Molecular Weight444.39 g/mol
Exact Mass443.09
IUPAC NameN-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
SMILESCC(=O)NSN1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)C(CN)C1
InChIInChI=1S/C18H23Cl2N5O2S/c1-10(26)23-28-25-6-5-14(11(8-21)9-25)22-18(27)16-7-12-15(24(16)2)4-3-13(19)17(12)20/h3-4,7,11,14H,5-6,8-9,21H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyKBKMEVWTABOVAC-UHFFFAOYSA-N
XLogP2.56
TPSA92.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 130408441
methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-3-yl]acetate
CID 130408370
N-[(3R,4S)-1-(acetylsulfamoyl)-3-cyanopiperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408454
N-[1-(acetylsulfamoyl)azetidin-3-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130408286
methyl 2-[4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(pyrazin-2-ylsulfamoyl)piperidin-3-yl]acetate
CID 130408290
4,5-dichloro-1-methyl-N-[4-(methylsulfonylcarbamoyl)cyclohexyl]indole-2-carboxamide
CID 130416961
tert-butyl N-[3-[1-acetamidosulfanyl-4-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]piperidin-4-yl]phenyl]carbamate
CID 145367385
N-[2-(acetylsulfamoyl)-2-azaspiro[3.3]heptan-7-yl]-4,5-dichloro-1-methylindole-2-carboxamide
CID 130417210
4,5-dichloro-1-methyl-N-[2-(methylcarbamoyl)-2-azaspiro[3.3]heptan-7-yl]indole-2-carboxamide
CID 130416903
4,5-dichloro-N-[(3R,4S)-3-cyano-1-(pyrazin-2-ylsulfamoyl)piperidin-4-yl]-1-methylindole-2-carboxamide
CID 130408413
4,5-dichloro-N-[3-(2-diazoacetyl)cyclohexyl]-1-methylindole-2-carboxamide
CID 145367596
4,5-dichloro-1-methyl-N-(4-sulfamoylphenyl)indole-2-carboxamide
CID 130408598

Frequently Asked Questions

What is the IUPAC name of N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The IUPAC name of N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide (CID 145367541) is N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The canonical SMILES for N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide is CC(=O)NSN1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)C(CN)C1.
What is the InChIKey of N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
The InChIKey is KBKMEVWTABOVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N5O2S/c1-10(26)23-28-25-6-5-14(11(8-21)9-25)22-18(27)16-7-12-15(24(16)2)4-3-13(19)17(12)20/h3-4,7,11,14H,5-6,8-9,21H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide?
N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide has a molecular weight of 444.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetamidosulfanyl-3-(aminomethyl)piperidin-4-yl]-4,5-dichloro-1-methylindole-2-carboxamide is sourced from PubChem (CID 145367541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).