N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide

C17H20N2O2S — CID 136566882

IUPACN-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc2snc(C(=O)NCC3(C4(O)CCC4)CC3)c2c1
InChIInChI=1S/C17H20N2O2S/c1-11-3-4-13-12(9-11)14(19-22-13)15(20)18-10-16(7-8-16)17(21)5-2-6-17/h3-4,9,21H,2,5-8,10H2,1H3,(H,18,20)
InChIKeyRQIBVSNYKNMDRR-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.03
Rot. Bonds4

About N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide

N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide (PubChem CID 136566882) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide
PubChem CID136566882
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide
SMILESCc1ccc2snc(C(=O)NCC3(C4(O)CCC4)CC3)c2c1
InChIInChI=1S/C17H20N2O2S/c1-11-3-4-13-12(9-11)14(19-22-13)15(20)18-10-16(7-8-16)17(21)5-2-6-17/h3-4,9,21H,2,5-8,10H2,1H3,(H,18,20)
InChIKeyRQIBVSNYKNMDRR-UHFFFAOYSA-N
XLogP3.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide (CID 136566882) is N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide is Cc1ccc2snc(C(=O)NCC3(C4(O)CCC4)CC3)c2c1.
What is the InChIKey of N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
The InChIKey is RQIBVSNYKNMDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-3-4-13-12(9-11)14(19-22-13)15(20)18-10-16(7-8-16)17(21)5-2-6-17/h3-4,9,21H,2,5-8,10H2,1H3,(H,18,20).
What are the key properties of N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide?
N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-hydroxycyclobutyl)cyclopropyl]methyl]-5-methyl-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 136566882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).