N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

C23H31N5O5S — CID 42813570

IUPACN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCN(CCC(=O)N1CCN(C(C)=O)CC1)C(=O)c1csc(Nc2cccc(OC)c2)n1
InChIInChI=1S/C23H31N5O5S/c1-17(29)26-9-11-27(12-10-26)21(30)7-8-28(13-14-32-2)22(31)20-16-34-23(25-20)24-18-5-4-6-19(15-18)33-3/h4-6,15-16H,7-14H2,1-3H3,(H,24,25)
InChIKeyURQTZSCMLCOLHW-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.06
Rot. Bonds10

About N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42813570) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
PubChem CID42813570
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCOCCN(CCC(=O)N1CCN(C(C)=O)CC1)C(=O)c1csc(Nc2cccc(OC)c2)n1
InChIInChI=1S/C23H31N5O5S/c1-17(29)26-9-11-27(12-10-26)21(30)7-8-28(13-14-32-2)22(31)20-16-34-23(25-20)24-18-5-4-6-19(15-18)33-3/h4-6,15-16H,7-14H2,1-3H3,(H,24,25)
InChIKeyURQTZSCMLCOLHW-UHFFFAOYSA-N
XLogP2.06
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-N-(2-methoxyethyl)-2-(3-methylanilino)-1,3-thiazole-4-carboxamide
CID 42813320
(2R)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)piperidine-2-carboxamide
CID 93305294
(2S)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)piperidine-2-carboxamide
CID 93305293
2-anilino-N-(2-methoxyethyl)-N-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 42813370
2-(4-fluoroanilino)-N-[3-(4-fluoroanilino)-3-oxopropyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46136247
2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 46136295
2-(4-methoxyanilino)-N-(2-methoxyethyl)-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,3-thiazole-4-carboxamide
CID 93305116
2-(3-methoxyanilino)-N-[3-oxo-3-(propan-2-ylamino)propyl]-1,3-thiazole-4-carboxamide
CID 42813598
1-(4-acetylpiperazin-1-yl)-2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42876899
N-cyclopropyl-N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-2-(3-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 42813573
1,1-bis(2-methoxyethyl)-3-(3-methoxyphenyl)urea
CID 108869156
3-[[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]propanoic acid
CID 42813689

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (CID 42813570) is N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is COCCN(CCC(=O)N1CCN(C(C)=O)CC1)C(=O)c1csc(Nc2cccc(OC)c2)n1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is URQTZSCMLCOLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-17(29)26-9-11-27(12-10-26)21(30)7-8-28(13-14-32-2)22(31)20-16-34-23(25-20)24-18-5-4-6-19(15-18)33-3/h4-6,15-16H,7-14H2,1-3H3,(H,24,25).
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-(3-methoxyanilino)-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42813570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).