tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate

C28H34N4O5S2 — CID 67316374

IUPACtert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate
SMILESCOc1cccc2sc(C(O)C3CCC(N(Cc4ccc5c(n4)NC(=O)CS5)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C28H34N4O5S2/c1-28(2,3)37-27(35)32(14-17-10-13-21-25(29-17)30-22(33)15-38-21)18-11-8-16(9-12-18)24(34)26-31-23-19(36-4)6-5-7-20(23)39-26/h5-7,10,13,16,18,24,34H,8-9,11-12,14-15H2,1-4H3,(H,29,30,33)
InChIKeyNKQBXRIQZYTXGM-UHFFFAOYSA-N
MW570.74 g/mol
LogP5.77
Rot. Bonds6

About tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate

tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate (PubChem CID 67316374) has the molecular formula C28H34N4O5S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate
PubChem CID67316374
Molecular FormulaC28H34N4O5S2
Molecular Weight570.74 g/mol
Exact Mass570.20
IUPAC Nametert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate
SMILESCOc1cccc2sc(C(O)C3CCC(N(Cc4ccc5c(n4)NC(=O)CS5)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C28H34N4O5S2/c1-28(2,3)37-27(35)32(14-17-10-13-21-25(29-17)30-22(33)15-38-21)18-11-8-16(9-12-18)24(34)26-31-23-19(36-4)6-5-7-20(23)39-26/h5-7,10,13,16,18,24,34H,8-9,11-12,14-15H2,1-4H3,(H,29,30,33)
InChIKeyNKQBXRIQZYTXGM-UHFFFAOYSA-N
XLogP5.77
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate (CID 67316374) is tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate is COc1cccc2sc(C(O)C3CCC(N(Cc4ccc5c(n4)NC(=O)CS5)C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate?
The InChIKey is NKQBXRIQZYTXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S2/c1-28(2,3)37-27(35)32(14-17-10-13-21-25(29-17)30-22(33)15-38-21)18-11-8-16(9-12-18)24(34)26-31-23-19(36-4)6-5-7-20(23)39-26/h5-7,10,13,16,18,24,34H,8-9,11-12,14-15H2,1-4H3,(H,29,30,33).
What are the key properties of tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate?
tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate has a molecular weight of 570.74 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[hydroxy-(4-methoxy-1,3-benzothiazol-2-yl)methyl]cyclohexyl]-N-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]carbamate is sourced from PubChem (CID 67316374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).