2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide

C15H21BrN4O3S — CID 170541836

IUPAC2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
SMILESC/C=C(\NC(=O)c1csc(Br)n1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C15H21BrN4O3S/c1-2-11(18-14(22)12-10-24-15(16)19-12)13(21)17-4-3-5-20-6-8-23-9-7-20/h2,10H,3-9H2,1H3,(H,17,21)(H,18,22)/b11-2-
InChIKeyMYSFDTOVMKQGTA-FUQNDXKWSA-N
MW417.33 g/mol
LogP1.38
Rot. Bonds7

About 2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide

2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 170541836) has the molecular formula C15H21BrN4O3S and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID170541836
Molecular FormulaC15H21BrN4O3S
Molecular Weight417.33 g/mol
Exact Mass416.05
IUPAC Name2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
SMILESC/C=C(\NC(=O)c1csc(Br)n1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C15H21BrN4O3S/c1-2-11(18-14(22)12-10-24-15(16)19-12)13(21)17-4-3-5-20-6-8-23-9-7-20/h2,10H,3-9H2,1H3,(H,17,21)(H,18,22)/b11-2-
InChIKeyMYSFDTOVMKQGTA-FUQNDXKWSA-N
XLogP1.38
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-morpholin-4-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696602
2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyimino-N-(3-morpholin-4-ylpropyl)acetamide
CID 71965716
methyl 2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-4-carboxylate
CID 113306717
2-[(4-methoxybenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 84555624
N-[1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 5023891
2-(3-morpholin-4-ylpropylamino)-2-oxoacetic acid
CID 43444981
N-[(Z)-1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 24789550
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
N-[1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3135021
N'-(3-morpholin-4-ylpropyl)-N-octadecyloxamide
CID 18968645
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
2-(furan-2-yl)-4,5-dimethyl-N-(3-morpholin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 25472702

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide (CID 170541836) is 2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide is C/C=C(\NC(=O)c1csc(Br)n1)C(=O)NCCCN1CCOCC1.
What is the InChIKey of 2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MYSFDTOVMKQGTA-FUQNDXKWSA-N. The full InChI is InChI=1S/C15H21BrN4O3S/c1-2-11(18-14(22)12-10-24-15(16)19-12)13(21)17-4-3-5-20-6-8-23-9-7-20/h2,10H,3-9H2,1H3,(H,17,21)(H,18,22)/b11-2-.
What are the key properties of 2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide?
2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 417.33 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-1-(3-morpholin-4-ylpropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 170541836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).