(8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

C20H24N4O3S — CID 155005877

IUPAC(8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESC[C@@]12COC(=O)N1CCN(C(=O)c1ccc3nc(NC4CCCC4)sc3c1)C2
InChIInChI=1S/C20H24N4O3S/c1-20-11-23(8-9-24(20)19(26)27-12-20)17(25)13-6-7-15-16(10-13)28-18(22-15)21-14-4-2-3-5-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,21,22)/t20-/m1/s1
InChIKeyQNKUYPFEQXZVHB-HXUWFJFHSA-N
MW400.50 g/mol
LogP3.32
Rot. Bonds3

About (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 155005877) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID155005877
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name(8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESC[C@@]12COC(=O)N1CCN(C(=O)c1ccc3nc(NC4CCCC4)sc3c1)C2
InChIInChI=1S/C20H24N4O3S/c1-20-11-23(8-9-24(20)19(26)27-12-20)17(25)13-6-7-15-16(10-13)28-18(22-15)21-14-4-2-3-5-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,21,22)/t20-/m1/s1
InChIKeyQNKUYPFEQXZVHB-HXUWFJFHSA-N
XLogP3.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one with MolForge

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Related Compounds

8a-methyl-7-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;molecular hydrogen
CID 154653518
2-(cyclopentylamino)-N,N-dimethyl-1,3-benzothiazole-6-carboxamide
CID 154653472
propyl 2-(cyclopentylamino)-1,3-benzothiazole-6-carboxylate
CID 82549744
2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate
CID 82549738
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079
N-cycloheptyl-6-methyl-1,3-benzothiazol-2-amine
CID 78908885
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 154653688
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
N-cyclopentyl-6-fluoro-1,3-benzothiazol-2-amine;2,6-difluorobenzamide
CID 144829885
methyl 2-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1,3-benzothiazole-6-carboxylate
CID 138048072
N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide
CID 3147233
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 155005877) is (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is C[C@@]12COC(=O)N1CCN(C(=O)c1ccc3nc(NC4CCCC4)sc3c1)C2.
What is the InChIKey of (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is QNKUYPFEQXZVHB-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-20-11-23(8-9-24(20)19(26)27-12-20)17(25)13-6-7-15-16(10-13)28-18(22-15)21-14-4-2-3-5-14/h6-7,10,14H,2-5,8-9,11-12H2,1H3,(H,21,22)/t20-/m1/s1.
What are the key properties of (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 400.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[2-(cyclopentylamino)-1,3-benzothiazole-6-carbonyl]-8a-methyl-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 155005877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).