N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide

C21H21N5O3S — CID 52946495

IUPACN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1
InChIInChI=1S/C21H21N5O3S/c1-25-14-18(23-15-25)21(27)22-12-7-13-26(16-8-3-2-4-9-16)20-17-10-5-6-11-19(17)30(28,29)24-20/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,22,27)
InChIKeyOHRBGTHVWHYQAM-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.20
Rot. Bonds6

About N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide

N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide (PubChem CID 52946495) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide
PubChem CID52946495
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1
InChIInChI=1S/C21H21N5O3S/c1-25-14-18(23-15-25)21(27)22-12-7-13-26(16-8-3-2-4-9-16)20-17-10-5-6-11-19(17)30(28,29)24-20/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,22,27)
InChIKeyOHRBGTHVWHYQAM-UHFFFAOYSA-N
XLogP2.20
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide (CID 52946495) is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c1.
What is the InChIKey of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide?
The InChIKey is OHRBGTHVWHYQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-25-14-18(23-15-25)21(27)22-12-7-13-26(16-8-3-2-4-9-16)20-17-10-5-6-11-19(17)30(28,29)24-20/h2-6,8-11,14-15H,7,12-13H2,1H3,(H,22,27).
What are the key properties of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide?
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 52946495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).