5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C24H27N5O2S — CID 45163985

IUPAC5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCn1nc(C(=O)N(C)Cc2ccco2)c2c1CCC(NCc1nc3ccccc3s1)C2
InChIInChI=1S/C24H27N5O2S/c1-3-29-20-11-10-16(25-14-22-26-19-8-4-5-9-21(19)32-22)13-18(20)23(27-29)24(30)28(2)15-17-7-6-12-31-17/h4-9,12,16,25H,3,10-11,13-15H2,1-2H3
InChIKeyPLJAFEZXSGHJOR-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.03
Rot. Bonds7

About 5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45163985) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45163985
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCn1nc(C(=O)N(C)Cc2ccco2)c2c1CCC(NCc1nc3ccccc3s1)C2
InChIInChI=1S/C24H27N5O2S/c1-3-29-20-11-10-16(25-14-22-26-19-8-4-5-9-21(19)32-22)13-18(20)23(27-29)24(30)28(2)15-17-7-6-12-31-17/h4-9,12,16,25H,3,10-11,13-15H2,1-2H3
InChIKeyPLJAFEZXSGHJOR-UHFFFAOYSA-N
XLogP4.03
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26230244
5-[(4-fluorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162389
[1-ethyl-5-(furan-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45164963
5-[cyclopropylmethyl(propyl)amino]-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165441
(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26230872
5-[2-(4-fluorophenyl)ethylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160444
(5R)-N-(furan-2-ylmethyl)-N,1-dimethyl-5-(3-propan-2-yloxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26142306
N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(1-morpholin-4-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161168
N-(furan-2-ylmethyl)-N,1-dimethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164401
N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
CID 41439749
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 112761133
1-(cyclohexylmethyl)-5-(furan-2-ylmethylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164082

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45163985) is 5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is CCn1nc(C(=O)N(C)Cc2ccco2)c2c1CCC(NCc1nc3ccccc3s1)C2.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is PLJAFEZXSGHJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-3-29-20-11-10-16(25-14-22-26-19-8-4-5-9-21(19)32-22)13-18(20)23(27-29)24(30)28(2)15-17-7-6-12-31-17/h4-9,12,16,25H,3,10-11,13-15H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45163985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).