1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide

C22H23N3OS — CID 41198027

IUPAC1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C22H23N3OS/c1-15-21(16(2)25(24-15)14-17-8-4-3-5-9-17)22(26)23-19-12-13-27-20-11-7-6-10-18(19)20/h3-11,19H,12-14H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyLTMIOGSAQIOJMD-IBGZPJMESA-N
MW377.51 g/mol
LogP4.52
Rot. Bonds4

About 1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide

1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 41198027) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID41198027
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C22H23N3OS/c1-15-21(16(2)25(24-15)14-17-8-4-3-5-9-17)22(26)23-19-12-13-27-20-11-7-6-10-18(19)20/h3-11,19H,12-14H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyLTMIOGSAQIOJMD-IBGZPJMESA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 4879142
1-benzyl-3,5-dimethyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazole-4-carboxamide
CID 2505985
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 39546539
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 41410768
1-benzyl-N-(3,4-dihydro-2H-chromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 47007794
3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 42978287
1-benzyl-3,5-dimethyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazole-4-carboxamide
CID 42956215
1-benzyl-5-chloro-3-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazole-4-carboxamide
CID 2567145
1-benzyl-3,5-dimethyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 33024736
1-benzyl-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 86941094
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-methylthiophene-2-carboxamide
CID 47106126

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide (CID 41198027) is 1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)N[C@H]1CCSc2ccccc21.
What is the InChIKey of 1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is LTMIOGSAQIOJMD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3OS/c1-15-21(16(2)25(24-15)14-17-8-4-3-5-9-17)22(26)23-19-12-13-27-20-11-7-6-10-18(19)20/h3-11,19H,12-14H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of 1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide?
1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 41198027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).