5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide

C22H23N5O3S — CID 69315071

IUPAC5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCC(CO)/N=C(\N)c1c(Nc2ccc(C(=O)C3CNc4ccccc43)cc2)s[nH]c1=O
InChIInChI=1S/C22H23N5O3S/c1-12(11-28)25-20(23)18-21(30)27-31-22(18)26-14-8-6-13(7-9-14)19(29)16-10-24-17-5-3-2-4-15(16)17/h2-9,12,16,24,26,28H,10-11H2,1H3,(H2,23,25)(H,27,30)
InChIKeyDCAVDTJZNNHZLN-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.66
Rot. Bonds7

About 5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide

5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 69315071) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID69315071
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
SMILESCC(CO)/N=C(\N)c1c(Nc2ccc(C(=O)C3CNc4ccccc43)cc2)s[nH]c1=O
InChIInChI=1S/C22H23N5O3S/c1-12(11-28)25-20(23)18-21(30)27-31-22(18)26-14-8-6-13(7-9-14)19(29)16-10-24-17-5-3-2-4-15(16)17/h2-9,12,16,24,26,28H,10-11H2,1H3,(H2,23,25)(H,27,30)
InChIKeyDCAVDTJZNNHZLN-UHFFFAOYSA-N
XLogP2.66
TPSA132.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide (CID 69315071) is 5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is CC(CO)/N=C(\N)c1c(Nc2ccc(C(=O)C3CNc4ccccc43)cc2)s[nH]c1=O.
What is the InChIKey of 5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is DCAVDTJZNNHZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12(11-28)25-20(23)18-21(30)27-31-22(18)26-14-8-6-13(7-9-14)19(29)16-10-24-17-5-3-2-4-15(16)17/h2-9,12,16,24,26,28H,10-11H2,1H3,(H2,23,25)(H,27,30).
What are the key properties of 5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide?
5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 437.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydro-1H-indole-3-carbonyl)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 69315071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).