3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride

C18H19Cl3N6O3 — CID 164529964

IUPAC3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride
SMILESCc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CC[NH2+]CC2)c(Cl)c1Cl.[Cl-]
InChIInChI=1S/C18H18Cl2N6O3.ClH/c1-9-13(19)14(20)15(22-9)17(27)23-11-3-2-10(16-24-18(28)29-25-16)8-12(11)26-6-4-21-5-7-26;/h2-3,8,21-22H,4-7H2,1H3,(H,23,27)(H,24,25,28);1H
InChIKeyIWAHAXOUBZATPA-UHFFFAOYSA-N
MW473.75 g/mol
LogP-1.39
Rot. Bonds4

About 3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride

3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride (PubChem CID 164529964) has the molecular formula C18H19Cl3N6O3 and a molecular weight of 473.75 g/mol. Its IUPAC name is 3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride.

Molecular Properties

Compound Name3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride
PubChem CID164529964
Molecular FormulaC18H19Cl3N6O3
Molecular Weight473.75 g/mol
Exact Mass472.06
IUPAC Name3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride
SMILESCc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CC[NH2+]CC2)c(Cl)c1Cl.[Cl-]
InChIInChI=1S/C18H18Cl2N6O3.ClH/c1-9-13(19)14(20)15(22-9)17(27)23-11-3-2-10(16-24-18(28)29-25-16)8-12(11)26-6-4-21-5-7-26;/h2-3,8,21-22H,4-7H2,1H3,(H,23,27)(H,24,25,28);1H
InChIKeyIWAHAXOUBZATPA-UHFFFAOYSA-N
XLogP-1.39
TPSA123.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.75
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-aminopiperidin-1-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 164529901
N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 172854133
N-[2-[(3S)-3-aminopiperidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 164530039
methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate
CID 164529974
N-[2-[(3S)-3-aminopiperidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 172752665
tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate
CID 164530095
5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]-1,2-oxazole-3-carboxylic acid
CID 69377352
5-chloro-N-[2-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]thiophene-2-carboxamide
CID 167835509
N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 169426047
tert-butyl N-[1-[2-amino-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]carbamate
CID 164529916
2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 164530097
2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid
CID 171344415

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride?
The IUPAC name of 3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride (CID 164529964) is 3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride.
What is the SMILES notation for 3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride?
The canonical SMILES for 3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride is Cc1[nH]c(C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2N2CC[NH2+]CC2)c(Cl)c1Cl.[Cl-].
What is the InChIKey of 3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride?
The InChIKey is IWAHAXOUBZATPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O3.ClH/c1-9-13(19)14(20)15(22-9)17(27)23-11-3-2-10(16-24-18(28)29-25-16)8-12(11)26-6-4-21-5-7-26;/h2-3,8,21-22H,4-7H2,1H3,(H,23,27)(H,24,25,28);1H.
What are the key properties of 3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride?
3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride has a molecular weight of 473.75 g/mol, XLogP of -1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride is sourced from PubChem (CID 164529964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).