2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide

C23H24Cl2N4O3S — CID 143233957

IUPAC2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
SMILESCSC1C=CC(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)=C(OCCCN)C1
InChIInChI=1S/C23H24Cl2N4O3S/c1-33-16-5-6-17(20(12-16)32-10-2-9-26)22(30)28-19-7-3-14(24)11-18(19)23(31)29-21-8-4-15(25)13-27-21/h3-8,11,13,16H,2,9-10,12,26H2,1H3,(H,28,30)(H,27,29,31)
InChIKeyKPCOYWCHKIAXFB-UHFFFAOYSA-N
MW507.44 g/mol
LogP4.89
Rot. Bonds9

About 2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide

2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide (PubChem CID 143233957) has the molecular formula C23H24Cl2N4O3S and a molecular weight of 507.44 g/mol. Its IUPAC name is 2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
PubChem CID143233957
Molecular FormulaC23H24Cl2N4O3S
Molecular Weight507.44 g/mol
Exact Mass506.09
IUPAC Name2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
SMILESCSC1C=CC(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)=C(OCCCN)C1
InChIInChI=1S/C23H24Cl2N4O3S/c1-33-16-5-6-17(20(12-16)32-10-2-9-26)22(30)28-19-7-3-14(24)11-18(19)23(31)29-21-8-4-15(25)13-27-21/h3-8,11,13,16H,2,9-10,12,26H2,1H3,(H,28,30)(H,27,29,31)
InChIKeyKPCOYWCHKIAXFB-UHFFFAOYSA-N
XLogP4.89
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide
CID 143233936
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
(S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide
CID 143233966
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 20598018
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-ethylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 142082750
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516
2-bromo-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 103611566
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide
CID 18727995
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10162145
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methyl-2-(methylcarbamoylamino)benzamide
CID 67405272
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?
The IUPAC name of 2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide (CID 143233957) is 2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide.
What is the SMILES notation for 2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?
The canonical SMILES for 2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide is CSC1C=CC(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)=C(OCCCN)C1.
What is the InChIKey of 2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?
The InChIKey is KPCOYWCHKIAXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O3S/c1-33-16-5-6-17(20(12-16)32-10-2-9-26)22(30)28-19-7-3-14(24)11-18(19)23(31)29-21-8-4-15(25)13-27-21/h3-8,11,13,16H,2,9-10,12,26H2,1H3,(H,28,30)(H,27,29,31).
What are the key properties of 2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide?
2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide has a molecular weight of 507.44 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminopropoxy)-4-methylsulfanylcyclohexa-1,5-diene-1-carbonyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide is sourced from PubChem (CID 143233957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).