(2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide

C13H12BrN3O3S2 — CID 94370769

IUPAC(2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)c2csc(-c3cc(Br)cs3)n2)CCO1
InChIInChI=1S/C13H12BrN3O3S2/c14-7-3-10(21-5-7)12-16-8(6-22-12)13(19)17-1-2-20-9(4-17)11(15)18/h3,5-6,9H,1-2,4H2,(H2,15,18)/t9-/m0/s1
InChIKeyYYZHBCXAGONDIZ-VIFPVBQESA-N
MW402.30 g/mol
LogP1.96
Rot. Bonds3

About (2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide

(2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide (PubChem CID 94370769) has the molecular formula C13H12BrN3O3S2 and a molecular weight of 402.30 g/mol. Its IUPAC name is (2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide
PubChem CID94370769
Molecular FormulaC13H12BrN3O3S2
Molecular Weight402.30 g/mol
Exact Mass400.95
IUPAC Name(2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)c2csc(-c3cc(Br)cs3)n2)CCO1
InChIInChI=1S/C13H12BrN3O3S2/c14-7-3-10(21-5-7)12-16-8(6-22-12)13(19)17-1-2-20-9(4-17)11(15)18/h3,5-6,9H,1-2,4H2,(H2,15,18)/t9-/m0/s1
InChIKeyYYZHBCXAGONDIZ-VIFPVBQESA-N
XLogP1.96
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540797
[4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55959989
4-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxylic acid
CID 66389919
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120570853
[2-(aminomethyl)piperidin-1-yl]-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119468268
1-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55953967
[(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119412335
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55929244
4-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]morpholine-2-carboxylic acid
CID 120526092
4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674305
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(3-bromophenyl)morpholin-4-yl]methanone;hydrochloride
CID 119757090
[2-(1-aminoethyl)morpholin-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 167922901

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide (CID 94370769) is (2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide is NC(=O)[C@@H]1CN(C(=O)c2csc(-c3cc(Br)cs3)n2)CCO1.
What is the InChIKey of (2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide?
The InChIKey is YYZHBCXAGONDIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12BrN3O3S2/c14-7-3-10(21-5-7)12-16-8(6-22-12)13(19)17-1-2-20-9(4-17)11(15)18/h3,5-6,9H,1-2,4H2,(H2,15,18)/t9-/m0/s1.
What are the key properties of (2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide?
(2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide has a molecular weight of 402.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxamide is sourced from PubChem (CID 94370769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).