N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C17H19BrN2O3S — CID 30669342

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOCC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H19BrN2O3S/c1-22-10-16(21)20(9-14-3-2-8-23-14)17-19-15(11-24-17)12-4-6-13(18)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m0/s1
InChIKeyKXVZTPGGLJJHTR-AWEZNQCLSA-N
MW411.32 g/mol
LogP3.73
Rot. Bonds6

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 30669342) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID30669342
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCOCC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H19BrN2O3S/c1-22-10-16(21)20(9-14-3-2-8-23-14)17-19-15(11-24-17)12-4-6-13(18)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m0/s1
InChIKeyKXVZTPGGLJJHTR-AWEZNQCLSA-N
XLogP3.73
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 30669342) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide is COCC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is KXVZTPGGLJJHTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-22-10-16(21)20(9-14-3-2-8-23-14)17-19-15(11-24-17)12-4-6-13(18)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m0/s1.
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 411.32 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 30669342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).