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

C26H25BrClN3O2S — CID 25118944

IUPAC3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1cccc(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C26H25BrClN3O2S/c27-19-7-3-6-18(13-19)24(32)29-15-21-9-1-2-12-31(21)26(33)22-23(17-5-4-8-20(28)14-17)34-25(30-22)16-10-11-16/h3-8,13-14,16,21H,1-2,9-12,15H2,(H,29,32)/t21-/m0/s1
InChIKeyYVXWIJIIAVUCCQ-NRFANRHFSA-N
MW558.93 g/mol
LogP6.53
Rot. Bonds6

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

3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide (PubChem CID 25118944) has the molecular formula C26H25BrClN3O2S and a molecular weight of 558.93 g/mol. Its IUPAC name is 3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
PubChem CID25118944
Molecular FormulaC26H25BrClN3O2S
Molecular Weight558.93 g/mol
Exact Mass557.05
IUPAC Name3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1cccc(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C26H25BrClN3O2S/c27-19-7-3-6-18(13-19)24(32)29-15-21-9-1-2-12-31(21)26(33)22-23(17-5-4-8-20(28)14-17)34-25(30-22)16-10-11-16/h3-8,13-14,16,21H,1-2,9-12,15H2,(H,29,32)/t21-/m0/s1
InChIKeyYVXWIJIIAVUCCQ-NRFANRHFSA-N
XLogP6.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 56.53
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-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide (CID 25118944) is 3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCCN1C(=O)c1nc(C2CC2)sc1-c1cccc(Cl)c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
The InChIKey is YVXWIJIIAVUCCQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25BrClN3O2S/c27-19-7-3-6-18(13-19)24(32)29-15-21-9-1-2-12-31(21)26(33)22-23(17-5-4-8-20(28)14-17)34-25(30-22)16-10-11-16/h3-8,13-14,16,21H,1-2,9-12,15H2,(H,29,32)/t21-/m0/s1.
What are the key properties of 3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide?
3-bromo-N-[[(2S)-1-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide has a molecular weight of 558.93 g/mol, XLogP of 6.53, 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-[5-(3-chlorophenyl)-2-cyclopropyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide is sourced from PubChem (CID 25118944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).