(4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C18H24N4OS — CID 136820500

IUPAC(4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCn1nc(C(C)(C)C)c2c1NC(=O)C[C@@H]2c1nc2c(s1)CCCC2
InChIInChI=1S/C18H24N4OS/c1-18(2,3)15-14-10(9-13(23)20-16(14)22(4)21-15)17-19-11-7-5-6-8-12(11)24-17/h10H,5-9H2,1-4H3,(H,20,23)/t10-/m0/s1
InChIKeyCYTZMOMQQQCPNG-JTQLQIEISA-N
MW344.48 g/mol
LogP3.53
Rot. Bonds1

About (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136820500) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136820500
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCn1nc(C(C)(C)C)c2c1NC(=O)C[C@@H]2c1nc2c(s1)CCCC2
InChIInChI=1S/C18H24N4OS/c1-18(2,3)15-14-10(9-13(23)20-16(14)22(4)21-15)17-19-11-7-5-6-8-12(11)24-17/h10H,5-9H2,1-4H3,(H,20,23)/t10-/m0/s1
InChIKeyCYTZMOMQQQCPNG-JTQLQIEISA-N
XLogP3.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

(4R)-3-tert-butyl-4-(1H-imidazol-2-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136810369
(4R)-4-(2,1,3-benzothiadiazol-4-yl)-3-tert-butyl-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136737748
(4S)-4-(2,1,3-benzothiadiazol-4-yl)-3-tert-butyl-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136737749
(4S)-3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136882270
methyl N-[(4S)-2-oxo-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-quinolin-7-yl]carbamate
CID 95132831
2,2-dimethyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 110289961
3-amino-1,4-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135981410
(4R)-4-(4-fluorophenyl)-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136892937
(4R)-4-cyclohexyl-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826185
(4R)-4-(3-tert-butyl-1H-pyrazol-5-yl)-1-methyl-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
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(4R)-1,3-dimethyl-4-naphthalen-1-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
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CID 112597902

Frequently Asked Questions

What is the IUPAC name of (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136820500) is (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cn1nc(C(C)(C)C)c2c1NC(=O)C[C@@H]2c1nc2c(s1)CCCC2.
What is the InChIKey of (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is CYTZMOMQQQCPNG-JTQLQIEISA-N. The full InChI is InChI=1S/C18H24N4OS/c1-18(2,3)15-14-10(9-13(23)20-16(14)22(4)21-15)17-19-11-7-5-6-8-12(11)24-17/h10H,5-9H2,1-4H3,(H,20,23)/t10-/m0/s1.
What are the key properties of (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 344.48 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-tert-butyl-1-methyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136820500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).