N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide

C17H14N2O3S — CID 959479

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C17H14N2O3S/c1-9-5-10(2)15-14(6-9)23-17(18-15)19-16(20)11-3-4-12-13(7-11)22-8-21-12/h3-7H,8H2,1-2H3,(H,18,19,20)
InChIKeyCMAJMWONJVXVDN-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.89
Rot. Bonds2

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 959479) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID959479
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C17H14N2O3S/c1-9-5-10(2)15-14(6-9)23-17(18-15)19-16(20)11-3-4-12-13(7-11)22-8-21-12/h3-7H,8H2,1-2H3,(H,18,19,20)
InChIKeyCMAJMWONJVXVDN-UHFFFAOYSA-N
XLogP3.89
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
ML385
CID 1383822
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 803577
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone
CID 5308023
N-(1,3-benzothiazol-2-yl)-3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzamide
CID 145965101
3-(1,3-benzodioxol-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acrylamide
CID 741152
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 786111
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090025
2-Benzo[1,3]dioxol-5-yl-N-{4-[1-(4-fluoro-benzoyl)-2,3-dihydro-1H-indol-5-yl]-5-methyl-thiazol-2-yl}-acetamide
CID 1450426
N-(1,3-Benzothiazol-2-YL)-4-ethoxybenzamide
CID 673613

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 959479) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide is Cc1cc(C)c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is CMAJMWONJVXVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-9-5-10(2)15-14(6-9)23-17(18-15)19-16(20)11-3-4-12-13(7-11)22-8-21-12/h3-7H,8H2,1-2H3,(H,18,19,20).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 959479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).