N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide

C25H24N4O3S2 — CID 39755587

IUPACN'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
SMILESCc1csc(SCc2c(C(=O)NNC(=O)CN3CCCc4ccccc43)oc3ccccc23)n1
InChIInChI=1S/C25H24N4O3S2/c1-16-14-33-25(26-16)34-15-19-18-9-3-5-11-21(18)32-23(19)24(31)28-27-22(30)13-29-12-6-8-17-7-2-4-10-20(17)29/h2-5,7,9-11,14H,6,8,12-13,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyNXINKFNSTDKDNU-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.70
Rot. Bonds6

About N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide

N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide (PubChem CID 39755587) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
PubChem CID39755587
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
SMILESCc1csc(SCc2c(C(=O)NNC(=O)CN3CCCc4ccccc43)oc3ccccc23)n1
InChIInChI=1S/C25H24N4O3S2/c1-16-14-33-25(26-16)34-15-19-18-9-3-5-11-21(18)32-23(19)24(31)28-27-22(30)13-29-12-6-8-17-7-2-4-10-20(17)29/h2-5,7,9-11,14H,6,8,12-13,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyNXINKFNSTDKDNU-UHFFFAOYSA-N
XLogP4.70
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 33101071
N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
CID 55363133
N-(cyclopropylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 30752511
[4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
CID 25355482
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 46539657
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 60517250
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55812401
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 30832009
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-pentyl-1-benzofuran-2-carboxamide
CID 39754491
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 86977795
N-[4-(dimethylamino)butan-2-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 86945797
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 31246597

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide (CID 39755587) is N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide is Cc1csc(SCc2c(C(=O)NNC(=O)CN3CCCc4ccccc43)oc3ccccc23)n1.
What is the InChIKey of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
The InChIKey is NXINKFNSTDKDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-16-14-33-25(26-16)34-15-19-18-9-3-5-11-21(18)32-23(19)24(31)28-27-22(30)13-29-12-6-8-17-7-2-4-10-20(17)29/h2-5,7,9-11,14H,6,8,12-13,15H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide has a molecular weight of 492.63 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 39755587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).