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

C24H26N4O3S — CID 134203893

IUPACcyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
SMILESCc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1NC(=O)OC1CCCCC1
InChIInChI=1S/C24H26N4O3S/c1-14-20(27-24(30)31-18-5-3-2-4-6-18)11-17(13-25-14)16-9-10-19-21(12-16)32-23(26-19)28-22(29)15-7-8-15/h9-13,15,18H,2-8H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyNIWSSTRNVNHTMO-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.90
Rot. Bonds5

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

cyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate (PubChem CID 134203893) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is cyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
PubChem CID134203893
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Namecyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
SMILESCc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1NC(=O)OC1CCCCC1
InChIInChI=1S/C24H26N4O3S/c1-14-20(27-24(30)31-18-5-3-2-4-6-18)11-17(13-25-14)16-9-10-19-21(12-16)32-23(26-19)28-22(29)15-7-8-15/h9-13,15,18H,2-8H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyNIWSSTRNVNHTMO-UHFFFAOYSA-N
XLogP5.90
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
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-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?
The IUPAC name of cyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate (CID 134203893) is cyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate.
What is the SMILES notation for cyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?
The canonical SMILES for cyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate is Cc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1NC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?
The InChIKey is NIWSSTRNVNHTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-14-20(27-24(30)31-18-5-3-2-4-6-18)11-17(13-25-14)16-9-10-19-21(12-16)32-23(26-19)28-22(29)15-7-8-15/h9-13,15,18H,2-8H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of cyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?
cyclohexyl N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate has a molecular weight of 450.56 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-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 134203893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).