2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide

C21H19BrN4O2S — CID 39507528

IUPAC2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N1CCN(c2nccs2)CC1)c1ccccc1Br
InChIInChI=1S/C21H19BrN4O2S/c22-17-7-3-1-5-15(17)19(27)24-18-8-4-2-6-16(18)20(28)25-10-12-26(13-11-25)21-23-9-14-29-21/h1-9,14H,10-13H2,(H,24,27)
InChIKeyRMVYUQBPELXJKG-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.12
Rot. Bonds4

About 2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide

2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide (PubChem CID 39507528) has the molecular formula C21H19BrN4O2S and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
PubChem CID39507528
Molecular FormulaC21H19BrN4O2S
Molecular Weight471.38 g/mol
Exact Mass470.04
IUPAC Name2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N1CCN(c2nccs2)CC1)c1ccccc1Br
InChIInChI=1S/C21H19BrN4O2S/c22-17-7-3-1-5-15(17)19(27)24-18-8-4-2-6-16(18)20(28)25-10-12-26(13-11-25)21-23-9-14-29-21/h1-9,14H,10-13H2,(H,24,27)
InChIKeyRMVYUQBPELXJKG-UHFFFAOYSA-N
XLogP4.12
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide (CID 39507528) is 2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide is O=C(Nc1ccccc1C(=O)N1CCN(c2nccs2)CC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide?
The InChIKey is RMVYUQBPELXJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2S/c22-17-7-3-1-5-15(17)19(27)24-18-8-4-2-6-16(18)20(28)25-10-12-26(13-11-25)21-23-9-14-29-21/h1-9,14H,10-13H2,(H,24,27).
What are the key properties of 2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide?
2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide has a molecular weight of 471.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 39507528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).