(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one

C21H21N4O2S+ — CID 135690215

IUPAC(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one
SMILESCC1(C)C=C2NC(Nc3nc4ccccc4o3)=[NH+][C@@H](c3cccs3)[C@@H]2C(=O)C1
InChIInChI=1S/C21H20N4O2S/c1-21(2)10-13-17(14(26)11-21)18(16-8-5-9-28-16)24-19(22-13)25-20-23-12-6-3-4-7-15(12)27-20/h3-10,17-18H,11H2,1-2H3,(H2,22,23,24,25)/p+1/t17-,18-/m0/s1
InChIKeyPOQQZZBMLXQQMG-ROUUACIJSA-O
MW393.49 g/mol
LogP2.58
Rot. Bonds2

About (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one

(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one (PubChem CID 135690215) has the molecular formula C21H21N4O2S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one.

Molecular Properties

Compound Name(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one
PubChem CID135690215
Molecular FormulaC21H21N4O2S+
Molecular Weight393.49 g/mol
Exact Mass393.14
IUPAC Name(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one
SMILESCC1(C)C=C2NC(Nc3nc4ccccc4o3)=[NH+][C@@H](c3cccs3)[C@@H]2C(=O)C1
InChIInChI=1S/C21H20N4O2S/c1-21(2)10-13-17(14(26)11-21)18(16-8-5-9-28-16)24-19(22-13)25-20-23-12-6-3-4-7-15(12)27-20/h3-10,17-18H,11H2,1-2H3,(H2,22,23,24,25)/p+1/t17-,18-/m0/s1
InChIKeyPOQQZZBMLXQQMG-ROUUACIJSA-O
XLogP2.58
TPSA81.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one with MolForge

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Related Compounds

(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-4-(3,5-difluorophenyl)-4,4a,6,7-tetrahydro-1H-quinazolin-3-ium-5-one
CID 135690206
(4R,4aS)-2-(4-fluoroanilino)-7,7-dimethyl-4-phenyl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one
CID 2014960
(4R)-2-(1,3-benzoxazol-2-ylamino)-6-methyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxamide
CID 40929656
6-(1,3-benzoxazol-2-ylamino)-3,3-dimethyl-1,4-dihydroquinolin-2-one
CID 166667314
5-[2-(4-fluorophenyl)acetyl]-9,9-dimethyl-6-thiophen-2-yl-6,6a,8,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5083081
(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 7227997
(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-(2-methylphenyl)-1,4,6,8-tetrahydroquinazolin-5-one
CID 7368974
N-(1-methylcyclobutyl)-1,3-benzoxazol-2-amine
CID 115765396
2-(1,3-benzoxazol-2-ylamino)spiro[4a,6,7,8-tetrahydroquinazoline-4,4'-oxane]-5-one
CID 123242836
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
2-(1,3-benzoxazol-2-ylamino)-4-(3-fluorophenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4897010
(4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
CID 7356874

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one?
The IUPAC name of (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one (CID 135690215) is (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one.
What is the SMILES notation for (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one?
The canonical SMILES for (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one is CC1(C)C=C2NC(Nc3nc4ccccc4o3)=[NH+][C@@H](c3cccs3)[C@@H]2C(=O)C1.
What is the InChIKey of (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one?
The InChIKey is POQQZZBMLXQQMG-ROUUACIJSA-O. The full InChI is InChI=1S/C21H20N4O2S/c1-21(2)10-13-17(14(26)11-21)18(16-8-5-9-28-16)24-19(22-13)25-20-23-12-6-3-4-7-15(12)27-20/h3-10,17-18H,11H2,1-2H3,(H2,22,23,24,25)/p+1/t17-,18-/m0/s1.
What are the key properties of (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one?
(4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one has a molecular weight of 393.49 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-thiophen-2-yl-1,4,4a,6-tetrahydroquinazolin-3-ium-5-one is sourced from PubChem (CID 135690215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).