N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide

C27H30N4O4S — CID 3473161

IUPACN-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
SMILESCOCCN(CC(=O)Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30N4O4S/c1-19-7-9-21(10-8-19)26(34)31(13-14-35-2)17-24(32)29-27-28-23(18-36-27)15-25(33)30-12-11-20-5-3-4-6-22(20)16-30/h3-10,18H,11-17H2,1-2H3,(H,28,29,32)
InChIKeyKLUODKFWVACBTQ-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.31
Rot. Bonds9

About N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide

N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide (PubChem CID 3473161) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
PubChem CID3473161
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC NameN-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
SMILESCOCCN(CC(=O)Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30N4O4S/c1-19-7-9-21(10-8-19)26(34)31(13-14-35-2)17-24(32)29-27-28-23(18-36-27)15-25(33)30-12-11-20-5-3-4-6-22(20)16-30/h3-10,18H,11-17H2,1-2H3,(H,28,29,32)
InChIKeyKLUODKFWVACBTQ-UHFFFAOYSA-N
XLogP3.31
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide with MolForge

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Related Compounds

N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4695222
N-[2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 4125075
N-[2-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 4136766
N-[2-[[4-[2-(dipropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 4142910
N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 3326418
N-[2-[[4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 4131279
N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
CID 4689611
N-[2-[[4-[2-(dipropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3419400
4-chloro-N-[2-[[4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 5097754
N-(2-methoxyethyl)-N-[2-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 3273597
N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(propylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 4129925
2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 5218584

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide?
The IUPAC name of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide (CID 3473161) is N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide.
What is the SMILES notation for N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide?
The canonical SMILES for N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide is COCCN(CC(=O)Nc1nc(CC(=O)N2CCc3ccccc3C2)cs1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide?
The InChIKey is KLUODKFWVACBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-19-7-9-21(10-8-19)26(34)31(13-14-35-2)17-24(32)29-27-28-23(18-36-27)15-25(33)30-12-11-20-5-3-4-6-22(20)16-30/h3-10,18H,11-17H2,1-2H3,(H,28,29,32).
What are the key properties of N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide?
N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide has a molecular weight of 506.63 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide is sourced from PubChem (CID 3473161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).