N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide

C23H25N5O3S — CID 59797734

IUPACN'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCc1ccc2c(c1)CCN2C(=O)c1cccc(Nc2s[nH]c(=O)c2/C(N)=N/CC(C)O)c1
InChIInChI=1S/C23H25N5O3S/c1-13-6-7-18-15(10-13)8-9-28(18)23(31)16-4-3-5-17(11-16)26-22-19(21(30)27-32-22)20(24)25-12-14(2)29/h3-7,10-11,14,26,29H,8-9,12H2,1-2H3,(H2,24,25)(H,27,30)
InChIKeyXLQDATNKMAHMGR-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.78
Rot. Bonds6

About N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide

N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 59797734) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID59797734
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCc1ccc2c(c1)CCN2C(=O)c1cccc(Nc2s[nH]c(=O)c2/C(N)=N/CC(C)O)c1
InChIInChI=1S/C23H25N5O3S/c1-13-6-7-18-15(10-13)8-9-28(18)23(31)16-4-3-5-17(11-16)26-22-19(21(30)27-32-22)20(24)25-12-14(2)29/h3-7,10-11,14,26,29H,8-9,12H2,1-2H3,(H2,24,25)(H,27,30)
InChIKeyXLQDATNKMAHMGR-UHFFFAOYSA-N
XLogP2.78
TPSA123.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide (CID 59797734) is N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide is Cc1ccc2c(c1)CCN2C(=O)c1cccc(Nc2s[nH]c(=O)c2/C(N)=N/CC(C)O)c1.
What is the InChIKey of N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is XLQDATNKMAHMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-13-6-7-18-15(10-13)8-9-28(18)23(31)16-4-3-5-17(11-16)26-22-19(21(30)27-32-22)20(24)25-12-14(2)29/h3-7,10-11,14,26,29H,8-9,12H2,1-2H3,(H2,24,25)(H,27,30).
What are the key properties of N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 451.55 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-hydroxypropyl)-5-[3-(5-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).