ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate

C23H26N4O4S — CID 134203892

IUPACethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1
InChIInChI=1S/C23H26N4O4S/c1-3-30-22(28)27-21-25-18-10-9-15(12-20(18)32-21)16-11-19(14(2)24-13-16)26-23(29)31-17-7-5-4-6-8-17/h9-13,17H,3-8H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyQPGIVTDARUOKKL-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.12
Rot. Bonds5

About ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate

ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 134203892) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID134203892
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Nameethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1
InChIInChI=1S/C23H26N4O4S/c1-3-30-22(28)27-21-25-18-10-9-15(12-20(18)32-21)16-11-19(14(2)24-13-16)26-23(29)31-17-7-5-4-6-8-17/h9-13,17H,3-8H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyQPGIVTDARUOKKL-UHFFFAOYSA-N
XLogP6.12
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate (CID 134203892) is ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1.
What is the InChIKey of ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is QPGIVTDARUOKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-3-30-22(28)27-21-25-18-10-9-15(12-20(18)32-21)16-11-19(14(2)24-13-16)26-23(29)31-17-7-5-4-6-8-17/h9-13,17H,3-8H2,1-2H3,(H,26,29)(H,25,27,28).
What are the key properties of ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate?
ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 454.55 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[5-(cyclohexyloxycarbonylamino)-6-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 134203892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).