N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide

C19H22ClFN4O3S — CID 3205526

IUPACN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H22ClFN4O3S/c1-19(2,3)24-16(27)11-25(12-4-5-14(21)13(20)10-12)17(28)7-6-15(26)23-18-22-8-9-29-18/h4-5,8-10H,6-7,11H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyQMMSLRKNDDPFMP-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.60
Rot. Bonds7

About N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205526) has the molecular formula C19H22ClFN4O3S and a molecular weight of 440.93 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205526
Molecular FormulaC19H22ClFN4O3S
Molecular Weight440.93 g/mol
Exact Mass440.11
IUPAC NameN'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H22ClFN4O3S/c1-19(2,3)24-16(27)11-25(12-4-5-14(21)13(20)10-12)17(28)7-6-15(26)23-18-22-8-9-29-18/h4-5,8-10H,6-7,11H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyQMMSLRKNDDPFMP-UHFFFAOYSA-N
XLogP3.60
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Urea, N-(3-chlorophenyl)-N'-2-thiazolyl-
CID 178054
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2-(4-(4-fluorophenyl)piperazin-1-yl)-N-(1,3-thiazol-2-yl)acetamide
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1-(4-fluorophenyl)-5-oxo-N-(1,3-thiazol-2-yl)-3-pyrrolidinecarboxamide
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3-[4-(4-chlorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
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1-(3-chloro-2-methylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
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N-(Benzylcarbamoyl-methyl)-N'-thiazol-2-yl-N-o-tolyl-succinamide
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2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-3-methylpiperazin-1-yl]-N-(4-chlorophenyl)acetamide
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1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-(4-chlorophenyl)piperidine-4-carboxamide
CID 163368432
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CID 3205281
N-(Isopropylcarbamoyl-methyl)-N'-thiazol-2-yl-N-m-tolyl-succinamide
CID 3205462
N-(tert-Butylcarbamoyl-methyl)-N'-thiazol-2-yl-N-o-tolyl-succinamide
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Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205526) is N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is CC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is QMMSLRKNDDPFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O3S/c1-19(2,3)24-16(27)11-25(12-4-5-14(21)13(20)10-12)17(28)7-6-15(26)23-18-22-8-9-29-18/h4-5,8-10H,6-7,11H2,1-3H3,(H,24,27)(H,22,23,26).
What are the key properties of N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 440.93 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(3-chloro-4-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).