N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide

C25H22N4O3S2 — CID 163597214

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2C=CC(OCc3ccccc3)=CC2O)sc1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C25H22N4O3S2/c1-16-23(24(31)26-14-21-28-19-9-5-6-10-20(19)33-21)34-25(27-16)29-12-11-18(13-22(29)30)32-15-17-7-3-2-4-8-17/h2-13,22,30H,14-15H2,1H3,(H,26,31)
InChIKeyGUMGQSCEBKSOET-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.74
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 163597214) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID163597214
Molecular FormulaC25H22N4O3S2
Molecular Weight490.61 g/mol
Exact Mass490.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N2C=CC(OCc3ccccc3)=CC2O)sc1C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C25H22N4O3S2/c1-16-23(24(31)26-14-21-28-19-9-5-6-10-20(19)33-21)34-25(27-16)29-12-11-18(13-22(29)30)32-15-17-7-3-2-4-8-17/h2-13,22,30H,14-15H2,1H3,(H,26,31)
InChIKeyGUMGQSCEBKSOET-UHFFFAOYSA-N
XLogP4.74
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 24985614
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N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
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N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiophene-2-carboxamide
CID 18110635
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N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 11637801
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methoxybenzamide
CID 31100874
N-benzyl-2-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-2,5-dioxoimidazolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 163610913
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
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1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-benzyl-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 9138512

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide (CID 163597214) is N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(N2C=CC(OCc3ccccc3)=CC2O)sc1C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GUMGQSCEBKSOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-16-23(24(31)26-14-21-28-19-9-5-6-10-20(19)33-21)34-25(27-16)29-12-11-18(13-22(29)30)32-15-17-7-3-2-4-8-17/h2-13,22,30H,14-15H2,1H3,(H,26,31).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(2-hydroxy-4-phenylmethoxy-2H-pyridin-1-yl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 163597214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).