N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide

C22H20N4O3S — CID 56581473

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C1NC(=O)C2(CCC(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)CC2)N1
InChIInChI=1S/C22H20N4O3S/c27-18(13-8-10-22(11-9-13)20(28)25-21(29)26-22)23-15-5-3-4-14(12-15)19-24-16-6-1-2-7-17(16)30-19/h1-7,12-13H,8-11H2,(H,23,27)(H2,25,26,28,29)
InChIKeyRZGGZYLXJHLHCM-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.67
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 56581473) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
PubChem CID56581473
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C1NC(=O)C2(CCC(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)CC2)N1
InChIInChI=1S/C22H20N4O3S/c27-18(13-8-10-22(11-9-13)20(28)25-21(29)26-22)23-15-5-3-4-14(12-15)19-24-16-6-1-2-7-17(16)30-19/h1-7,12-13H,8-11H2,(H,23,27)(H2,25,26,28,29)
InChIKeyRZGGZYLXJHLHCM-UHFFFAOYSA-N
XLogP3.67
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide
CID 154850942
2,4-dioxo-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]-1,3-diazaspiro[4.5]decane-8-carboxamide
CID 56580134
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 46951731
N-[3-(benzenesulfonamido)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
CID 56580607
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 32983881
N-[4-(1,3-benzothiazol-2-yl)phenyl]oxane-4-carboxamide
CID 31974129
1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16828948
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide
CID 30135877
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R)-5-oxopyrrolidin-2-yl]propanamide
CID 92627494
N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46409447
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide (CID 56581473) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide is O=C1NC(=O)C2(CCC(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)CC2)N1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is RZGGZYLXJHLHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c27-18(13-8-10-22(11-9-13)20(28)25-21(29)26-22)23-15-5-3-4-14(12-15)19-24-16-6-1-2-7-17(16)30-19/h1-7,12-13H,8-11H2,(H,23,27)(H2,25,26,28,29).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 56581473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).