7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C23H21N5O3S — CID 46328611

IUPAC7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCCC(=O)Nc1nc2cc(NC(=O)c3[nH]nc4c3CCc3cc(OC)ccc3-4)ccc2s1
InChIInChI=1S/C23H21N5O3S/c1-3-19(29)26-23-25-17-11-13(5-9-18(17)32-23)24-22(30)21-16-7-4-12-10-14(31-2)6-8-15(12)20(16)27-28-21/h5-6,8-11H,3-4,7H2,1-2H3,(H,24,30)(H,27,28)(H,25,26,29)
InChIKeyHDCSVMLKYBZMFJ-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.39
Rot. Bonds5

About 7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 46328611) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID46328611
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCCC(=O)Nc1nc2cc(NC(=O)c3[nH]nc4c3CCc3cc(OC)ccc3-4)ccc2s1
InChIInChI=1S/C23H21N5O3S/c1-3-19(29)26-23-25-17-11-13(5-9-18(17)32-23)24-22(30)21-16-7-4-12-10-14(31-2)6-8-15(12)20(16)27-28-21/h5-6,8-11H,3-4,7H2,1-2H3,(H,24,30)(H,27,28)(H,25,26,29)
InChIKeyHDCSVMLKYBZMFJ-UHFFFAOYSA-N
XLogP4.39
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20930970
N-(4-acetylphenyl)-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20954114
7-methoxy-N-(3-nitrophenyl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 46343914
N-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971843
N-[2-(dimethylamino)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20954051
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
N-[(4-chlorophenyl)methyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20954044
N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-1H-indole-2-carboxamide
CID 50784269
N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]thiophene-2-carboxamide
CID 46328581
methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate
CID 46385294
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)decanamide
CID 2727896

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of 7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 46328611) is 7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for 7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for 7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is CCC(=O)Nc1nc2cc(NC(=O)c3[nH]nc4c3CCc3cc(OC)ccc3-4)ccc2s1.
What is the InChIKey of 7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is HDCSVMLKYBZMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-3-19(29)26-23-25-17-11-13(5-9-18(17)32-23)24-22(30)21-16-7-4-12-10-14(31-2)6-8-15(12)20(16)27-28-21/h5-6,8-11H,3-4,7H2,1-2H3,(H,24,30)(H,27,28)(H,25,26,29).
What are the key properties of 7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 46328611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).