(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C15H13BrN4OS2 — CID 16617123

IUPAC(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2ccnn2Cc2cc(Br)cs2)cs1
InChIInChI=1S/C15H13BrN4OS2/c1-10-18-12(9-22-10)2-3-15(21)19-14-4-5-17-20(14)7-13-6-11(16)8-23-13/h2-6,8-9H,7H2,1H3,(H,19,21)/b3-2+
InChIKeySBEOMDAAZJILJM-NSCUHMNNSA-N
MW409.33 g/mol
LogP4.17
Rot. Bonds5

About (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 16617123) has the molecular formula C15H13BrN4OS2 and a molecular weight of 409.33 g/mol. Its IUPAC name is (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID16617123
Molecular FormulaC15H13BrN4OS2
Molecular Weight409.33 g/mol
Exact Mass407.97
IUPAC Name(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)Nc2ccnn2Cc2cc(Br)cs2)cs1
InChIInChI=1S/C15H13BrN4OS2/c1-10-18-12(9-22-10)2-3-15(21)19-14-4-5-17-20(14)7-13-6-11(16)8-23-13/h2-6,8-9H,7H2,1H3,(H,19,21)/b3-2+
InChIKeySBEOMDAAZJILJM-NSCUHMNNSA-N
XLogP4.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 25476830
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-6-chloropyridine-3-carboxamide
CID 16557673
(E)-N-(5-bromo-2-morpholin-4-ylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55494282
N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-2-(3-methoxyphenyl)acetamide
CID 18190050
(E)-N-(1-methylpyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16617501
(E)-N-(5-methyl-1H-pyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 63819721
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837842
(E)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 16592845
N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 16572670
(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51198965
N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75541037

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 16617123) is (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)Nc2ccnn2Cc2cc(Br)cs2)cs1.
What is the InChIKey of (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is SBEOMDAAZJILJM-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H13BrN4OS2/c1-10-18-12(9-22-10)2-3-15(21)19-14-4-5-17-20(14)7-13-6-11(16)8-23-13/h2-6,8-9H,7H2,1H3,(H,19,21)/b3-2+.
What are the key properties of (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 409.33 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 16617123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).