2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide

C26H34N6OS — CID 30734373

IUPAC2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(CCc3nc(N)c4c5c(sc4n3)C[C@@H](C)CC5)CC2)cc1
InChIInChI=1S/C26H34N6OS/c1-17-3-6-19(7-4-17)28-23(33)16-32-13-11-31(12-14-32)10-9-22-29-25(27)24-20-8-5-18(2)15-21(20)34-26(24)30-22/h3-4,6-7,18H,5,8-16H2,1-2H3,(H,28,33)(H2,27,29,30)/t18-/m0/s1
InChIKeyXVLCXGUWXTVCFA-SFHVURJKSA-N
MW478.67 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide

2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 30734373) has the molecular formula C26H34N6OS and a molecular weight of 478.67 g/mol. Its IUPAC name is 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID30734373
Molecular FormulaC26H34N6OS
Molecular Weight478.67 g/mol
Exact Mass478.25
IUPAC Name2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(CCc3nc(N)c4c5c(sc4n3)C[C@@H](C)CC5)CC2)cc1
InChIInChI=1S/C26H34N6OS/c1-17-3-6-19(7-4-17)28-23(33)16-32-13-11-31(12-14-32)10-9-22-29-25(27)24-20-8-5-18(2)15-21(20)34-26(24)30-22/h3-4,6-7,18H,5,8-16H2,1-2H3,(H,28,33)(H2,27,29,30)/t18-/m0/s1
InChIKeyXVLCXGUWXTVCFA-SFHVURJKSA-N
XLogP3.51
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[4-[2-[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 30636430
[1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78828101
2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 78831742
1-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78829429
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1078148
2-[4-[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78829258
4-[[2-(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethyl-methylamino]methyl]-N-methylbenzamide
CID 78829479
N-(4-ethylphenyl)-4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 93118374
2-[4-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 34708214
(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 5-methylfuran-2-carboxylate
CID 17405879
N-(4-tert-butylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7629559
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 17400387

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide (CID 30734373) is 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCN(CCc3nc(N)c4c5c(sc4n3)C[C@@H](C)CC5)CC2)cc1.
What is the InChIKey of 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is XVLCXGUWXTVCFA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34N6OS/c1-17-3-6-19(7-4-17)28-23(33)16-32-13-11-31(12-14-32)10-9-22-29-25(27)24-20-8-5-18(2)15-21(20)34-26(24)30-22/h3-4,6-7,18H,5,8-16H2,1-2H3,(H,28,33)(H2,27,29,30)/t18-/m0/s1.
What are the key properties of 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?
2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 478.67 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 30734373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).