3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide

C26H25BrFN3O2S — CID 25117873

IUPAC3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1ccccc1F)c1cccc(Br)c1
InChIInChI=1S/C26H25BrFN3O2S/c27-18-7-5-6-17(14-18)24(32)29-15-19-8-3-4-13-31(19)26(33)22-23(20-9-1-2-10-21(20)28)34-25(30-22)16-11-12-16/h1-2,5-7,9-10,14,16,19H,3-4,8,11-13,15H2,(H,29,32)/t19-/m0/s1
InChIKeyDDLPLVINRJQSME-IBGZPJMESA-N
MW542.47 g/mol
LogP6.01
Rot. Bonds6

About 3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide

3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide (PubChem CID 25117873) has the molecular formula C26H25BrFN3O2S and a molecular weight of 542.47 g/mol. Its IUPAC name is 3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
PubChem CID25117873
Molecular FormulaC26H25BrFN3O2S
Molecular Weight542.47 g/mol
Exact Mass541.08
IUPAC Name3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1ccccc1F)c1cccc(Br)c1
InChIInChI=1S/C26H25BrFN3O2S/c27-18-7-5-6-17(14-18)24(32)29-15-19-8-3-4-13-31(19)26(33)22-23(20-9-1-2-10-21(20)28)34-25(30-22)16-11-12-16/h1-2,5-7,9-10,14,16,19H,3-4,8,11-13,15H2,(H,29,32)/t19-/m0/s1
InChIKeyDDLPLVINRJQSME-IBGZPJMESA-N
XLogP6.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide (CID 25117873) is 3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1ccccc1F)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
The InChIKey is DDLPLVINRJQSME-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25BrFN3O2S/c27-18-7-5-6-17(14-18)24(32)29-15-19-8-3-4-13-31(19)26(33)22-23(20-9-1-2-10-21(20)28)34-25(30-22)16-11-12-16/h1-2,5-7,9-10,14,16,19H,3-4,8,11-13,15H2,(H,29,32)/t19-/m0/s1.
What are the key properties of 3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide has a molecular weight of 542.47 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide is sourced from PubChem (CID 25117873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).