N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide

C24H22ClN5OS — CID 87413906

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(SNCCCn2ccnc2)cc1
InChIInChI=1S/C24H22ClN5OS/c25-22-10-7-19(16-21(22)23-4-1-2-11-27-23)29-24(31)18-5-8-20(9-6-18)32-28-12-3-14-30-15-13-26-17-30/h1-2,4-11,13,15-17,28H,3,12,14H2,(H,29,31)
InChIKeyKTCIMRIVLRVAGH-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.54
Rot. Bonds9

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide (PubChem CID 87413906) has the molecular formula C24H22ClN5OS and a molecular weight of 463.99 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide
PubChem CID87413906
Molecular FormulaC24H22ClN5OS
Molecular Weight463.99 g/mol
Exact Mass463.12
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(SNCCCn2ccnc2)cc1
InChIInChI=1S/C24H22ClN5OS/c25-22-10-7-19(16-21(22)23-4-1-2-11-27-23)29-24(31)18-5-8-20(9-6-18)32-28-12-3-14-30-15-13-26-17-30/h1-2,4-11,13,15-17,28H,3,12,14H2,(H,29,31)
InChIKeyKTCIMRIVLRVAGH-UHFFFAOYSA-N
XLogP5.54
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]benzoic acid
CID 66877887
4-(aminomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)benzamide
CID 66877992
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methylsulfonylethyl)benzamide
CID 66878311
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide
CID 58614690
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methylsulfonylethylsulfamoyl)benzamide
CID 58614881
[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methylcarbamic acid
CID 141316203
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[4-(dimethylamino)butyl]benzamide
CID 58227039
3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 58614887
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(4-methylpiperazine-1-carboximidoyl)benzamide
CID 58614840
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(4-methyl-2-oxopiperazin-1-yl)benzamide
CID 58614668
1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium
CID 174102017

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide (CID 87413906) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide is O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(SNCCCn2ccnc2)cc1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide?
The InChIKey is KTCIMRIVLRVAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5OS/c25-22-10-7-19(16-21(22)23-4-1-2-11-27-23)29-24(31)18-5-8-20(9-6-18)32-28-12-3-14-30-15-13-26-17-30/h1-2,4-11,13,15-17,28H,3,12,14H2,(H,29,31).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide has a molecular weight of 463.99 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-imidazol-1-ylpropylamino)sulfanylbenzamide is sourced from PubChem (CID 87413906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).