N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide

C22H27N5O3S — CID 99751263

IUPACN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc3c(N4CCSCC4)nc(C)cn3n2)cc1OC
InChIInChI=1S/C22H27N5O3S/c1-14-13-27-18(21(23-14)26-7-9-31-10-8-26)12-17(25-27)22(28)24-15(2)16-5-6-19(29-3)20(11-16)30-4/h5-6,11-13,15H,7-10H2,1-4H3,(H,24,28)/t15-/m1/s1
InChIKeySYIDJCAZOJYQIR-OAHLLOKOSA-N
MW441.56 g/mol
LogP3.10
Rot. Bonds6

About N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide (PubChem CID 99751263) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide
PubChem CID99751263
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc3c(N4CCSCC4)nc(C)cn3n2)cc1OC
InChIInChI=1S/C22H27N5O3S/c1-14-13-27-18(21(23-14)26-7-9-31-10-8-26)12-17(25-27)22(28)24-15(2)16-5-6-19(29-3)20(11-16)30-4/h5-6,11-13,15H,7-10H2,1-4H3,(H,24,28)/t15-/m1/s1
InChIKeySYIDJCAZOJYQIR-OAHLLOKOSA-N
XLogP3.10
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-2-carboxamide
CID 84580916
5-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120684986
2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 95394562
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide
CID 71830080
1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 94129017
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-propan-2-ylpyrazole-5-carboxamide
CID 70788095
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55792466
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-3-methylphenyl)triazole-4-carboxamide
CID 95183296
2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621962

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide (CID 99751263) is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide is COc1ccc([C@@H](C)NC(=O)c2cc3c(N4CCSCC4)nc(C)cn3n2)cc1OC.
What is the InChIKey of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide?
The InChIKey is SYIDJCAZOJYQIR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-13-27-18(21(23-14)26-7-9-31-10-8-26)12-17(25-27)22(28)24-15(2)16-5-6-19(29-3)20(11-16)30-4/h5-6,11-13,15H,7-10H2,1-4H3,(H,24,28)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide?
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-thiomorpholin-4-ylpyrazolo[1,5-a]pyrazine-2-carboxamide is sourced from PubChem (CID 99751263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).