N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

C24H25N5O2S — CID 46879762

IUPACN-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C24H25N5O2S/c1-29(2)8-7-25-23(30)16-4-6-21-17(9-16)10-18(14-31-21)24-28-20-5-3-15(11-22(20)32-24)19-12-26-27-13-19/h3-6,9,11-13,18H,7-8,10,14H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyDOVACETXYXXOTL-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.70
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 46879762) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID46879762
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
InChIInChI=1S/C24H25N5O2S/c1-29(2)8-7-25-23(30)16-4-6-21-17(9-16)10-18(14-31-21)24-28-20-5-3-15(11-22(20)32-24)19-12-26-27-13-19/h3-6,9,11-13,18H,7-8,10,14H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyDOVACETXYXXOTL-UHFFFAOYSA-N
XLogP3.70
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 46879762) is N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide is CN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is DOVACETXYXXOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-29(2)8-7-25-23(30)16-4-6-21-17(9-16)10-18(14-31-21)24-28-20-5-3-15(11-22(20)32-24)19-12-26-27-13-19/h3-6,9,11-13,18H,7-8,10,14H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 46879762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).