N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide

C21H18N4O2S — CID 174199219

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide
SMILESCn1cc(-c2nc3ccc(C(=O)NC4CCOc5ccccc54)cc3s2)cn1
InChIInChI=1S/C21H18N4O2S/c1-25-12-14(11-22-25)21-24-17-7-6-13(10-19(17)28-21)20(26)23-16-8-9-27-18-5-3-2-4-15(16)18/h2-7,10-12,16H,8-9H2,1H3,(H,23,26)
InChIKeyNKHHLDMHLYVDBE-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.95
Rot. Bonds3

About N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide

N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 174199219) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID174199219
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide
SMILESCn1cc(-c2nc3ccc(C(=O)NC4CCOc5ccccc54)cc3s2)cn1
InChIInChI=1S/C21H18N4O2S/c1-25-12-14(11-22-25)21-24-17-7-6-13(10-19(17)28-21)20(26)23-16-8-9-27-18-5-3-2-4-15(16)18/h2-7,10-12,16H,8-9H2,1H3,(H,23,26)
InChIKeyNKHHLDMHLYVDBE-UHFFFAOYSA-N
XLogP3.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide (CID 174199219) is N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide is Cn1cc(-c2nc3ccc(C(=O)NC4CCOc5ccccc54)cc3s2)cn1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is NKHHLDMHLYVDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-25-12-14(11-22-25)21-24-17-7-6-13(10-19(17)28-21)20(26)23-16-8-9-27-18-5-3-2-4-15(16)18/h2-7,10-12,16H,8-9H2,1H3,(H,23,26).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide?
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 174199219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).