(1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C19H20N4O2S — CID 95793936

IUPAC(1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESO=C1N[C@@]2(C[C@@H]3CC[C@H]2C[C@@H]3C(=O)Nc2nccs2)Nc2ccccc21
InChIInChI=1S/C19H20N4O2S/c24-16(21-18-20-7-8-26-18)14-9-12-6-5-11(14)10-19(12)22-15-4-2-1-3-13(15)17(25)23-19/h1-4,7-8,11-12,14,22H,5-6,9-10H2,(H,23,25)(H,20,21,24)/t11-,12-,14-,19+/m0/s1
InChIKeyRSOWHOSSHBEXSV-VIOOABJFSA-N
MW368.46 g/mol
LogP3.07
Rot. Bonds2

About (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 95793936) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID95793936
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESO=C1N[C@@]2(C[C@@H]3CC[C@H]2C[C@@H]3C(=O)Nc2nccs2)Nc2ccccc21
InChIInChI=1S/C19H20N4O2S/c24-16(21-18-20-7-8-26-18)14-9-12-6-5-11(14)10-19(12)22-15-4-2-1-3-13(15)17(25)23-19/h1-4,7-8,11-12,14,22H,5-6,9-10H2,(H,23,25)(H,20,21,24)/t11-,12-,14-,19+/m0/s1
InChIKeyRSOWHOSSHBEXSV-VIOOABJFSA-N
XLogP3.07
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Related Compounds

(1'R,2R,2'S,4'S)-N-cyclopentyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98058046
(2R)-N-cyclohexyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212435
(2R)-4-oxo-N-(1-pyridin-2-ylethyl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212495
ethyl 2-[[(1'R,2R,2'R,4'S)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]amino]acetate
CID 98058039
(2R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110212463
(1'R,2R,4'S,5'S)-5'-(4-pyridin-4-ylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98058242
(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 110244872
(1'R,2S,4'R,5'S)-5'-(4-ethylpiperazine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 92591720
ethyl 1-[(2R)-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl]piperidine-3-carboxylate
CID 110212473
(1'S,2R,2'R,4'R)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124912814
4-oxo-N-(thiophen-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220260
(1'R,2S,2'R,4'S)-4-oxo-N-[(1R)-1-pyridin-4-ylethyl]spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069609

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 95793936) is (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is O=C1N[C@@]2(C[C@@H]3CC[C@H]2C[C@@H]3C(=O)Nc2nccs2)Nc2ccccc21.
What is the InChIKey of (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is RSOWHOSSHBEXSV-VIOOABJFSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-16(21-18-20-7-8-26-18)14-9-12-6-5-11(14)10-19(12)22-15-4-2-1-3-13(15)17(25)23-19/h1-4,7-8,11-12,14,22H,5-6,9-10H2,(H,23,25)(H,20,21,24)/t11-,12-,14-,19+/m0/s1.
What are the key properties of (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,2'S,4'S)-4-oxo-N-(1,3-thiazol-2-yl)spiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 95793936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).