tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate

C21H30BrN5O5S — CID 90085177

IUPACtert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate
SMILESCO[C@@H]1CO[C@H](c2c(NC(=O)c3nc(Br)sc3C)cnn2C)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30BrN5O5S/c1-11-16(26-19(22)33-11)18(28)24-13-9-23-27(5)17(13)14-8-7-12(15(30-6)10-31-14)25-20(29)32-21(2,3)4/h9,12,14-15H,7-8,10H2,1-6H3,(H,24,28)(H,25,29)/t12-,14+,15-/m1/s1
InChIKeyROJPSKJPVKUQEI-VHDGCEQUSA-N
MW544.47 g/mol
LogP3.96
Rot. Bonds5

About tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate

tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate (PubChem CID 90085177) has the molecular formula C21H30BrN5O5S and a molecular weight of 544.47 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate
PubChem CID90085177
Molecular FormulaC21H30BrN5O5S
Molecular Weight544.47 g/mol
Exact Mass543.12
IUPAC Nametert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate
SMILESCO[C@@H]1CO[C@H](c2c(NC(=O)c3nc(Br)sc3C)cnn2C)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30BrN5O5S/c1-11-16(26-19(22)33-11)18(28)24-13-9-23-27(5)17(13)14-8-7-12(15(30-6)10-31-14)25-20(29)32-21(2,3)4/h9,12,14-15H,7-8,10H2,1-6H3,(H,24,28)(H,25,29)/t12-,14+,15-/m1/s1
InChIKeyROJPSKJPVKUQEI-VHDGCEQUSA-N
XLogP3.96
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate (CID 90085177) is tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate is CO[C@@H]1CO[C@H](c2c(NC(=O)c3nc(Br)sc3C)cnn2C)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate?
The InChIKey is ROJPSKJPVKUQEI-VHDGCEQUSA-N. The full InChI is InChI=1S/C21H30BrN5O5S/c1-11-16(26-19(22)33-11)18(28)24-13-9-23-27(5)17(13)14-8-7-12(15(30-6)10-31-14)25-20(29)32-21(2,3)4/h9,12,14-15H,7-8,10H2,1-6H3,(H,24,28)(H,25,29)/t12-,14+,15-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate?
tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate has a molecular weight of 544.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R,7S)-7-[4-[(2-bromo-5-methyl-1,3-thiazole-4-carbonyl)amino]-1-methylpyrazol-5-yl]-3-methoxyoxepan-4-yl]carbamate is sourced from PubChem (CID 90085177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).