N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide

C25H29N5OS — CID 95112888

IUPACN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide
SMILESCc1cccc(-n2nc(C)c3sc(N(C)CC(=O)N[C@H](C)c4ccc(C)c(C)c4)nc32)c1
InChIInChI=1S/C25H29N5OS/c1-15-8-7-9-21(12-15)30-24-23(19(5)28-30)32-25(27-24)29(6)14-22(31)26-18(4)20-11-10-16(2)17(3)13-20/h7-13,18H,14H2,1-6H3,(H,26,31)/t18-/m1/s1
InChIKeyTXLYTRVCLMTYJV-GOSISDBHSA-N
MW447.61 g/mol
LogP5.03
Rot. Bonds6

About N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide

N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide (PubChem CID 95112888) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide
PubChem CID95112888
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC NameN-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide
SMILESCc1cccc(-n2nc(C)c3sc(N(C)CC(=O)N[C@H](C)c4ccc(C)c(C)c4)nc32)c1
InChIInChI=1S/C25H29N5OS/c1-15-8-7-9-21(12-15)30-24-23(19(5)28-30)32-25(27-24)29(6)14-22(31)26-18(4)20-11-10-16(2)17(3)13-20/h7-13,18H,14H2,1-6H3,(H,26,31)/t18-/m1/s1
InChIKeyTXLYTRVCLMTYJV-GOSISDBHSA-N
XLogP5.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 95112890
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide
CID 95112891
2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 53195827
N-[1-(4-methoxyphenyl)ethyl]-2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]acetamide
CID 53195673
2-[methyl-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]-N-(2-methylpropyl)acetamide
CID 53195788
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide
CID 53195813
N-[(3,4-dimethylphenyl)methyl]-2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]acetamide
CID 53195670
2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]-N-[(2-methylphenyl)methyl]acetamide
CID 53195746
2-[[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-methylamino]-N-(3-methylbutyl)acetamide
CID 53195652
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8803248
N-[(4-methoxyphenyl)methyl]-2-[methyl-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)amino]acetamide
CID 53195758
N-[(2,5-dimethoxyphenyl)methyl]-2-[methyl-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide
CID 53195743

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide (CID 95112888) is N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide is Cc1cccc(-n2nc(C)c3sc(N(C)CC(=O)N[C@H](C)c4ccc(C)c(C)c4)nc32)c1.
What is the InChIKey of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide?
The InChIKey is TXLYTRVCLMTYJV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-15-8-7-9-21(12-15)30-24-23(19(5)28-30)32-25(27-24)29(6)14-22(31)26-18(4)20-11-10-16(2)17(3)13-20/h7-13,18H,14H2,1-6H3,(H,26,31)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide?
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide has a molecular weight of 447.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[3-methyl-1-(3-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]amino]acetamide is sourced from PubChem (CID 95112888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).