tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate

C20H22N4O2S — CID 70810223

IUPACtert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncsc1-c1ccnc(NCc2ccccc2)c1
InChIInChI=1S/C20H22N4O2S/c1-20(2,3)26-19(25)24-18-17(27-13-23-18)15-9-10-21-16(11-15)22-12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyRBOWKWXFYCHNTM-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate

tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate (PubChem CID 70810223) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate
PubChem CID70810223
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Nametert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncsc1-c1ccnc(NCc2ccccc2)c1
InChIInChI=1S/C20H22N4O2S/c1-20(2,3)26-19(25)24-18-17(27-13-23-18)15-9-10-21-16(11-15)22-12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyRBOWKWXFYCHNTM-UHFFFAOYSA-N
XLogP5.16
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
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4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
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(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
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tert-butyl N-[5-[2-(3-aminophenyl)ethynyl]-1,3-thiazol-4-yl]carbamate
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tert-butyl N-(2-benzylhydrazinyl)carbamate
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tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
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[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate (CID 70810223) is tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1ncsc1-c1ccnc(NCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate?
The InChIKey is RBOWKWXFYCHNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-20(2,3)26-19(25)24-18-17(27-13-23-18)15-9-10-21-16(11-15)22-12-14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3,(H,21,22)(H,24,25).
What are the key properties of tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate?
tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate has a molecular weight of 382.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 70810223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).