N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide

C20H25ClN2O3S — CID 68624084

IUPACN-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C1CCOCC1
InChIInChI=1S/C20H25ClN2O3S/c1-20(2,3)17-12-23(14-7-9-26-10-8-14)19(27-17)22-18(24)15-11-13(21)5-6-16(15)25-4/h5-6,11-12,14H,7-10H2,1-4H3/b22-19-
InChIKeyNBGBTQCKCBNNJE-QOCHGBHMSA-N
MW408.95 g/mol
LogP4.60
Rot. Bonds3

About N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide

N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide (PubChem CID 68624084) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
PubChem CID68624084
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC NameN-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C1CCOCC1
InChIInChI=1S/C20H25ClN2O3S/c1-20(2,3)17-12-23(14-7-9-26-10-8-14)19(27-17)22-18(24)15-11-13(21)5-6-16(15)25-4/h5-6,11-12,14H,7-10H2,1-4H3/b22-19-
InChIKeyNBGBTQCKCBNNJE-QOCHGBHMSA-N
XLogP4.60
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-tert-butyl-3-(2,2-dimethylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 66851667
N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 141249249
5-chloro-N-[5-(2-hydroxypropan-2-yl)-4-methyl-3-(oxolan-3-ylmethyl)-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24896731
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
CID 68623943
5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide
CID 24899698
5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899436
5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 68623528
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide
CID 68623194
5-chloro-N-[3-(1,4-dioxan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899438
N-[5-tert-butyl-2-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazol-3-ylidene]-5-chloro-2-methoxybenzamide
CID 25262917
5-chloro-N-[3-(1,3-dioxol-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 141240164
5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24900197

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide (CID 68624084) is N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)/N=c1\sc(C(C)(C)C)cn1C1CCOCC1.
What is the InChIKey of N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
The InChIKey is NBGBTQCKCBNNJE-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-20(2,3)17-12-23(14-7-9-26-10-8-14)19(27-17)22-18(24)15-11-13(21)5-6-16(15)25-4/h5-6,11-12,14H,7-10H2,1-4H3/b22-19-.
What are the key properties of N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide?
N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide has a molecular weight of 408.95 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 68624084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).