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

C23H26N4O3S — CID 134203885

IUPACcyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate
SMILESCCC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1
InChIInChI=1S/C23H26N4O3S/c1-3-21(28)27-22-25-18-10-9-15(12-20(18)31-22)16-11-19(14(2)24-13-16)26-23(29)30-17-7-5-4-6-8-17/h9-13,17H,3-8H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyZOUOTVKBRBZDBX-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.90
Rot. Bonds5

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

cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate (PubChem CID 134203885) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate
PubChem CID134203885
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Namecyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate
SMILESCCC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1
InChIInChI=1S/C23H26N4O3S/c1-3-21(28)27-22-25-18-10-9-15(12-20(18)31-22)16-11-19(14(2)24-13-16)26-23(29)30-17-7-5-4-6-8-17/h9-13,17H,3-8H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyZOUOTVKBRBZDBX-UHFFFAOYSA-N
XLogP5.90
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?
The IUPAC name of cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate (CID 134203885) is cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?
The canonical SMILES for cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate is CCC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1.
What is the InChIKey of cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?
The InChIKey is ZOUOTVKBRBZDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-21(28)27-22-25-18-10-9-15(12-20(18)31-22)16-11-19(14(2)24-13-16)26-23(29)30-17-7-5-4-6-8-17/h9-13,17H,3-8H2,1-2H3,(H,26,29)(H,25,27,28).
What are the key properties of cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?
cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate has a molecular weight of 438.55 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[2-methyl-5-[2-(propanoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 134203885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).