N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide

C20H25FN2O2S — CID 99809033

IUPACN-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)c1cnc(-c2ccccc2F)s1
InChIInChI=1S/C20H25FN2O2S/c1-20(2,3)17-13(7-6-10-25-17)11-22-18(24)16-12-23-19(26-16)14-8-4-5-9-15(14)21/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3,(H,22,24)/t13-,17+/m0/s1
InChIKeyPTLFHXHFVYZXCW-SUMWQHHRSA-N
MW376.50 g/mol
LogP4.52
Rot. Bonds4

About N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide

N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 99809033) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
PubChem CID99809033
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC NameN-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)c1cnc(-c2ccccc2F)s1
InChIInChI=1S/C20H25FN2O2S/c1-20(2,3)17-13(7-6-10-25-17)11-22-18(24)16-12-23-19(26-16)14-8-4-5-9-15(14)21/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3,(H,22,24)/t13-,17+/m0/s1
InChIKeyPTLFHXHFVYZXCW-SUMWQHHRSA-N
XLogP4.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-tert-butyloxan-3-yl)methyl]-2-(furan-2-yl)-1,3-thiazole-5-carboxamide
CID 86971621
N-[(3-aminospiro[3.3]heptan-1-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide
CID 166313968
2-(2-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1,3-thiazole-5-carboxamide
CID 111436261
6-[(2-tert-butyloxan-3-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 119186019
N-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-fluoropyridine-4-carboxamide
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2-tert-butyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
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2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
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4-(aminomethyl)-N-[(2-tert-butyloxan-3-yl)methyl]benzamide
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2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1,3-thiazole-5-carboxamide
CID 95192653
N-[(2-tert-butyloxan-3-yl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 86972103
N-[(2-tert-butyloxan-3-yl)methyl]-4-[(carbamoylamino)methyl]benzamide
CID 119135959
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methanone
CID 95583496

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide (CID 99809033) is N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide is CC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)c1cnc(-c2ccccc2F)s1.
What is the InChIKey of N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is PTLFHXHFVYZXCW-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c1-20(2,3)17-13(7-6-10-25-17)11-22-18(24)16-12-23-19(26-16)14-8-4-5-9-15(14)21/h4-5,8-9,12-13,17H,6-7,10-11H2,1-3H3,(H,22,24)/t13-,17+/m0/s1.
What are the key properties of N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide?
N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2-fluorophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 99809033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).