tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate

C22H22N4O4S — CID 126700041

IUPACtert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(-c3nc4cc(O)cc5c4n3CCCO5)cc2s1
InChIInChI=1S/C22H22N4O4S/c1-22(2,3)30-21(28)25-20-24-14-6-5-12(9-17(14)31-20)19-23-15-10-13(27)11-16-18(15)26(19)7-4-8-29-16/h5-6,9-11,27H,4,7-8H2,1-3H3,(H,24,25,28)
InChIKeyIYHXDECJNIYWNP-UHFFFAOYSA-N
MW438.51 g/mol
LogP5.15
Rot. Bonds2

About tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate (PubChem CID 126700041) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate
PubChem CID126700041
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Nametert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(-c3nc4cc(O)cc5c4n3CCCO5)cc2s1
InChIInChI=1S/C22H22N4O4S/c1-22(2,3)30-21(28)25-20-24-14-6-5-12(9-17(14)31-20)19-23-15-10-13(27)11-16-18(15)26(19)7-4-8-29-16/h5-6,9-11,27H,4,7-8H2,1-3H3,(H,24,25,28)
InChIKeyIYHXDECJNIYWNP-UHFFFAOYSA-N
XLogP5.15
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate with MolForge

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Related Compounds

[5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamic acid
CID 134304499
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
2-(1,3-benzothiazol-6-yl)-N-(cyclopropylmethyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
CID 145271913
tert-butyl N-[6-(methylaminomethyl)-1,3-benzothiazol-2-yl]carbamate
CID 59588275
(2S)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]pyrrolidine-2-carboxamide
CID 126699960
7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]-2-(oxan-4-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 137368423
(2S)-2-[[2-(1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
CID 126700785
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
3-[6-(cyclopropylmethylamino)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl]benzamide
CID 155032603
tert-butyl N-[2-[[5-(dimethylamino)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 164906992
tert-butyl N-[6-[(2-fluoro-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973661
ethyl 2-(2-amino-1,3-benzothiazol-6-yl)propanoate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-6-yl]propanoate
CID 157252224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate (CID 126700041) is tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2ccc(-c3nc4cc(O)cc5c4n3CCCO5)cc2s1.
What is the InChIKey of tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is IYHXDECJNIYWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-22(2,3)30-21(28)25-20-24-14-6-5-12(9-17(14)31-20)19-23-15-10-13(27)11-16-18(15)26(19)7-4-8-29-16/h5-6,9-11,27H,4,7-8H2,1-3H3,(H,24,25,28).
What are the key properties of tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 438.51 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(6-hydroxy-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 126700041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).