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

C23H24N4O4S — CID 134203899

IUPACoxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
SMILESCc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1NC(=O)OC1CCCOC1
InChIInChI=1S/C23H24N4O4S/c1-13-19(26-23(29)31-17-3-2-8-30-12-17)9-16(11-24-13)15-6-7-18-20(10-15)32-22(25-18)27-21(28)14-4-5-14/h6-7,9-11,14,17H,2-5,8,12H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyCBRCXOZGJMBYGU-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.74
Rot. Bonds5

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

oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate (PubChem CID 134203899) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameoxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
PubChem CID134203899
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Nameoxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
SMILESCc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1NC(=O)OC1CCCOC1
InChIInChI=1S/C23H24N4O4S/c1-13-19(26-23(29)31-17-3-2-8-30-12-17)9-16(11-24-13)15-6-7-18-20(10-15)32-22(25-18)27-21(28)14-4-5-14/h6-7,9-11,14,17H,2-5,8,12H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyCBRCXOZGJMBYGU-UHFFFAOYSA-N
XLogP4.74
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?
The IUPAC name of oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate (CID 134203899) is oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate.
What is the SMILES notation for oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?
The canonical SMILES for oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate is Cc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1NC(=O)OC1CCCOC1.
What is the InChIKey of oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?
The InChIKey is CBRCXOZGJMBYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-13-19(26-23(29)31-17-3-2-8-30-12-17)9-16(11-24-13)15-6-7-18-20(10-15)32-22(25-18)27-21(28)14-4-5-14/h6-7,9-11,14,17H,2-5,8,12H2,1H3,(H,26,29)(H,25,27,28).
What are the key properties of oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?
oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate has a molecular weight of 452.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-3-yl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 134203899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).