N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide

C25H23Cl2FN4O3S — CID 4097561

IUPACN-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide
SMILESO=C(Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2FN4O3S/c26-17-4-1-15(21(27)11-17)9-10-29-22(33)12-19-14-36-25(30-19)31-23(34)13-32(20-7-8-20)24(35)16-2-5-18(28)6-3-16/h1-6,11,14,20H,7-10,12-13H2,(H,29,33)(H,30,31,34)
InChIKeyLQDYPPLBRATQKZ-UHFFFAOYSA-N
MW549.46 g/mol
LogP4.73
Rot. Bonds10

About N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide

N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 4097561) has the molecular formula C25H23Cl2FN4O3S and a molecular weight of 549.46 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide
PubChem CID4097561
Molecular FormulaC25H23Cl2FN4O3S
Molecular Weight549.46 g/mol
Exact Mass548.09
IUPAC NameN-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide
SMILESO=C(Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H23Cl2FN4O3S/c26-17-4-1-15(21(27)11-17)9-10-29-22(33)12-19-14-36-25(30-19)31-23(34)13-32(20-7-8-20)24(35)16-2-5-18(28)6-3-16/h1-6,11,14,20H,7-10,12-13H2,(H,29,33)(H,30,31,34)
InChIKeyLQDYPPLBRATQKZ-UHFFFAOYSA-N
XLogP4.73
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3535161
N-cyclopropyl-4-fluoro-N-[2-oxo-2-[[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
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N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-fluorobenzamide
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N-cyclopropyl-N-[2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 42780663
N-cyclopropyl-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 4623793
N-cyclopropyl-N-[2-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
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N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-cyclopropylbenzamide
CID 1023826
N-cyclopropyl-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 1031060
4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 4250046
N-[2-[[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 1023878
N-cyclopropyl-N-[2-oxo-2-[[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 1030995
N-[2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzamide
CID 42780675

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide (CID 4097561) is N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide is O=C(Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is LQDYPPLBRATQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O3S/c26-17-4-1-15(21(27)11-17)9-10-29-22(33)12-19-14-36-25(30-19)31-23(34)13-32(20-7-8-20)24(35)16-2-5-18(28)6-3-16/h1-6,11,14,20H,7-10,12-13H2,(H,29,33)(H,30,31,34).
What are the key properties of N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide?
N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 549.46 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[[4-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 4097561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).