tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate

C21H25N5O4S — CID 141350292

IUPACtert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate
SMILESCC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NC(=O)OC(C)(C)C)cc3)s2)n[nH]1
InChIInChI=1S/C21H25N5O4S/c1-12(23-13(2)27)16-10-17(26-25-16)18-11-22-20(31-18)29-15-8-6-14(7-9-15)24-19(28)30-21(3,4)5/h6-12H,1-5H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyQTAONYZKPSWWDS-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.87
Rot. Bonds6

About tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate

tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate (PubChem CID 141350292) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate
PubChem CID141350292
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Nametert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate
SMILESCC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NC(=O)OC(C)(C)C)cc3)s2)n[nH]1
InChIInChI=1S/C21H25N5O4S/c1-12(23-13(2)27)16-10-17(26-25-16)18-11-22-20(31-18)29-15-8-6-14(7-9-15)24-19(28)30-21(3,4)5/h6-12H,1-5H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyQTAONYZKPSWWDS-UHFFFAOYSA-N
XLogP4.87
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate with MolForge

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Related Compounds

2-methyl-N-[1-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]propanamide
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N-[1-[3-[2-[2-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide
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tert-butyl N-[4-[(5-cyano-1,3-thiazol-2-yl)oxy]phenyl]carbamate
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tert-butyl N-(4-pyrimidin-4-yloxyphenyl)carbamate
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tert-butyl N-(4-propan-2-ylphenyl)carbamate
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tert-butyl N-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]carbamate
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trimethyl-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidin-2-yl]azanium
CID 58917187

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate (CID 141350292) is tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate is CC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NC(=O)OC(C)(C)C)cc3)s2)n[nH]1.
What is the InChIKey of tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate?
The InChIKey is QTAONYZKPSWWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-12(23-13(2)27)16-10-17(26-25-16)18-11-22-20(31-18)29-15-8-6-14(7-9-15)24-19(28)30-21(3,4)5/h6-12H,1-5H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate?
tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate has a molecular weight of 443.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]phenyl]carbamate is sourced from PubChem (CID 141350292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).