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

C22H23N5O2S — CID 59797583

IUPACN'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
SMILESC/N=C(\N)c1c(Nc2ccc(C(=O)N3CCc4c(C)cccc43)c(C)c2)s[nH]c1=O
InChIInChI=1S/C22H23N5O2S/c1-12-5-4-6-17-15(12)9-10-27(17)22(29)16-8-7-14(11-13(16)2)25-21-18(19(23)24-3)20(28)26-30-21/h4-8,11,25H,9-10H2,1-3H3,(H2,23,24)(H,26,28)
InChIKeyJLLWQHAKOUOJPX-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.33
Rot. Bonds4

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

N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 59797583) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound NameN'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID59797583
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide
SMILESC/N=C(\N)c1c(Nc2ccc(C(=O)N3CCc4c(C)cccc43)c(C)c2)s[nH]c1=O
InChIInChI=1S/C22H23N5O2S/c1-12-5-4-6-17-15(12)9-10-27(17)22(29)16-8-7-14(11-13(16)2)25-21-18(19(23)24-3)20(28)26-30-21/h4-8,11,25H,9-10H2,1-3H3,(H2,23,24)(H,26,28)
InChIKeyJLLWQHAKOUOJPX-UHFFFAOYSA-N
XLogP3.33
TPSA103.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide (CID 59797583) is N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide is C/N=C(\N)c1c(Nc2ccc(C(=O)N3CCc4c(C)cccc43)c(C)c2)s[nH]c1=O.
What is the InChIKey of N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is JLLWQHAKOUOJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-12-5-4-6-17-15(12)9-10-27(17)22(29)16-8-7-14(11-13(16)2)25-21-18(19(23)24-3)20(28)26-30-21/h4-8,11,25H,9-10H2,1-3H3,(H2,23,24)(H,26,28).
What are the key properties of N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide?
N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 421.53 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-5-[3-methyl-4-(4-methyl-2,3-dihydroindole-1-carbonyl)anilino]-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59797583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).