4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide

C22H24ClF2N5OS — CID 151233010

IUPAC4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide
SMILESCCNCCCNc1cc(Cl)ccc1CNc1cc(F)c(C(=O)Nc2cscn2)cc1F
InChIInChI=1S/C22H24ClF2N5OS/c1-2-26-6-3-7-27-19-8-15(23)5-4-14(19)11-28-20-10-17(24)16(9-18(20)25)22(31)30-21-12-32-13-29-21/h4-5,8-10,12-13,26-28H,2-3,6-7,11H2,1H3,(H,30,31)
InChIKeyNORPPCXYKBHSRH-UHFFFAOYSA-N
MW479.98 g/mol
LogP5.35
Rot. Bonds11

About 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide

4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide (PubChem CID 151233010) has the molecular formula C22H24ClF2N5OS and a molecular weight of 479.98 g/mol. Its IUPAC name is 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide
PubChem CID151233010
Molecular FormulaC22H24ClF2N5OS
Molecular Weight479.98 g/mol
Exact Mass479.14
IUPAC Name4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide
SMILESCCNCCCNc1cc(Cl)ccc1CNc1cc(F)c(C(=O)Nc2cscn2)cc1F
InChIInChI=1S/C22H24ClF2N5OS/c1-2-26-6-3-7-27-19-8-15(23)5-4-14(19)11-28-20-10-17(24)16(9-18(20)25)22(31)30-21-12-32-13-29-21/h4-5,8-10,12-13,26-28H,2-3,6-7,11H2,1H3,(H,30,31)
InChIKeyNORPPCXYKBHSRH-UHFFFAOYSA-N
XLogP5.35
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 146493177
4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
CID 146493301
N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine
CID 146493182
5-chloro-2-fluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60696679
4-[3-(ethylamino)propylamino]-3-fluorobenzamide
CID 54906629
N-[2-(ethylaminomethyl)phenyl]-2,5-difluoro-4-methylbenzamide
CID 84589201
4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
CID 63083474
N-[4-fluoro-3-(1,3-thiazol-4-ylmethylamino)phenyl]acetamide
CID 61170227
5-chloro-N-[3-(ethylamino)propyl]-2-hydroxybenzamide
CID 43601629
4-chloro-N-(4-chloro-2-pyridinyl)-2,5-difluorobenzamide
CID 113342708
N-(5-chloro-2-methylphenyl)-6-(ethylamino)pyridine-3-carboxamide
CID 62184893
N-[2-[(4-chloro-2-fluoroanilino)methyl]phenyl]acetamide
CID 66387469

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide?
The IUPAC name of 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide (CID 151233010) is 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide.
What is the SMILES notation for 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide?
The canonical SMILES for 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide is CCNCCCNc1cc(Cl)ccc1CNc1cc(F)c(C(=O)Nc2cscn2)cc1F.
What is the InChIKey of 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide?
The InChIKey is NORPPCXYKBHSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N5OS/c1-2-26-6-3-7-27-19-8-15(23)5-4-14(19)11-28-20-10-17(24)16(9-18(20)25)22(31)30-21-12-32-13-29-21/h4-5,8-10,12-13,26-28H,2-3,6-7,11H2,1H3,(H,30,31).
What are the key properties of 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide?
4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide has a molecular weight of 479.98 g/mol, XLogP of 5.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide is sourced from PubChem (CID 151233010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).