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

C22H25N5O3S — CID 134203808

IUPACcyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate
SMILESCNC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1
InChIInChI=1S/C22H25N5O3S/c1-13-18(26-22(29)30-16-6-4-3-5-7-16)10-15(12-24-13)14-8-9-17-19(11-14)31-21(25-17)27-20(28)23-2/h8-12,16H,3-7H2,1-2H3,(H,26,29)(H2,23,25,27,28)
InChIKeyLIRHFKQZPGBHEB-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.30
Rot. Bonds4

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

cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate (PubChem CID 134203808) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate
PubChem CID134203808
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Namecyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate
SMILESCNC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1
InChIInChI=1S/C22H25N5O3S/c1-13-18(26-22(29)30-16-6-4-3-5-7-16)10-15(12-24-13)14-8-9-17-19(11-14)31-21(25-17)27-20(28)23-2/h8-12,16H,3-7H2,1-2H3,(H,26,29)(H2,23,25,27,28)
InChIKeyLIRHFKQZPGBHEB-UHFFFAOYSA-N
XLogP5.30
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?
The IUPAC name of cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate (CID 134203808) is cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?
The canonical SMILES for cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate is CNC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1.
What is the InChIKey of cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?
The InChIKey is LIRHFKQZPGBHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-13-18(26-22(29)30-16-6-4-3-5-7-16)10-15(12-24-13)14-8-9-17-19(11-14)31-21(25-17)27-20(28)23-2/h8-12,16H,3-7H2,1-2H3,(H,26,29)(H2,23,25,27,28).
What are the key properties of cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate?
cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate has a molecular weight of 439.54 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[2-methyl-5-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 134203808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).