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

C22H24N4O4S — CID 134203895

IUPACcyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate
SMILESCOc1ncc(-c2ccc3nc(NC(C)=O)sc3c2)cc1NC(=O)OC1CCCCC1
InChIInChI=1S/C22H24N4O4S/c1-13(27)24-21-25-17-9-8-14(11-19(17)31-21)15-10-18(20(29-2)23-12-15)26-22(28)30-16-6-4-3-5-7-16/h8-12,16H,3-7H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyGRPBNOBWDNUVMI-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.21
Rot. Bonds5

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

cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate (PubChem CID 134203895) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate
PubChem CID134203895
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namecyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate
SMILESCOc1ncc(-c2ccc3nc(NC(C)=O)sc3c2)cc1NC(=O)OC1CCCCC1
InChIInChI=1S/C22H24N4O4S/c1-13(27)24-21-25-17-9-8-14(11-19(17)31-21)15-10-18(20(29-2)23-12-15)26-22(28)30-16-6-4-3-5-7-16/h8-12,16H,3-7H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyGRPBNOBWDNUVMI-UHFFFAOYSA-N
XLogP5.21
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.21
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-methoxy-3-pyridinyl]carbamate?
The IUPAC name of cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate (CID 134203895) is cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate.
What is the SMILES notation for cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate?
The canonical SMILES for cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate is COc1ncc(-c2ccc3nc(NC(C)=O)sc3c2)cc1NC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate?
The InChIKey is GRPBNOBWDNUVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-13(27)24-21-25-17-9-8-14(11-19(17)31-21)15-10-18(20(29-2)23-12-15)26-22(28)30-16-6-4-3-5-7-16/h8-12,16H,3-7H2,1-2H3,(H,26,28)(H,24,25,27).
What are the key properties of cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate?
cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-3-pyridinyl]carbamate has a molecular weight of 440.53 g/mol, XLogP of 5.21, 5 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-methoxy-3-pyridinyl]carbamate is sourced from PubChem (CID 134203895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).