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

C22H21N5O3S — CID 134203881

IUPACcyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate
SMILESCC(=O)Nc1nc2ccc(-c3cnc(C#N)c(NC(=O)OC4CCCCC4)c3)cc2s1
InChIInChI=1S/C22H21N5O3S/c1-13(28)25-21-26-17-8-7-14(10-20(17)31-21)15-9-18(19(11-23)24-12-15)27-22(29)30-16-5-3-2-4-6-16/h7-10,12,16H,2-6H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyCINVZIFZMMFVKA-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.07
Rot. Bonds4

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

cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate (PubChem CID 134203881) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate
PubChem CID134203881
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Namecyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate
SMILESCC(=O)Nc1nc2ccc(-c3cnc(C#N)c(NC(=O)OC4CCCCC4)c3)cc2s1
InChIInChI=1S/C22H21N5O3S/c1-13(28)25-21-26-17-8-7-14(10-20(17)31-21)15-9-18(19(11-23)24-12-15)27-22(29)30-16-5-3-2-4-6-16/h7-10,12,16H,2-6H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyCINVZIFZMMFVKA-UHFFFAOYSA-N
XLogP5.07
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate?
The IUPAC name of cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate (CID 134203881) is cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate.
What is the SMILES notation for cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate?
The canonical SMILES for cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate is CC(=O)Nc1nc2ccc(-c3cnc(C#N)c(NC(=O)OC4CCCCC4)c3)cc2s1.
What is the InChIKey of cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate?
The InChIKey is CINVZIFZMMFVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-13(28)25-21-26-17-8-7-14(10-20(17)31-21)15-9-18(19(11-23)24-12-15)27-22(29)30-16-5-3-2-4-6-16/h7-10,12,16H,2-6H2,1H3,(H,27,29)(H,25,26,28).
What are the key properties of cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate?
cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate has a molecular weight of 435.51 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyano-3-pyridinyl]carbamate is sourced from PubChem (CID 134203881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).