N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H21N3O2S — CID 72940175

IUPACN-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOCc1cc(CNC(=O)c2cc3c(s2)CCC(C)C3)[nH]n1
InChIInChI=1S/C16H21N3O2S/c1-10-3-4-14-11(5-10)6-15(22-14)16(20)17-8-12-7-13(9-21-2)19-18-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyHDFJXSDVLSGMDP-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.67
Rot. Bonds5

About N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 72940175) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID72940175
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOCc1cc(CNC(=O)c2cc3c(s2)CCC(C)C3)[nH]n1
InChIInChI=1S/C16H21N3O2S/c1-10-3-4-14-11(5-10)6-15(22-14)16(20)17-8-12-7-13(9-21-2)19-18-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyHDFJXSDVLSGMDP-UHFFFAOYSA-N
XLogP2.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(3-pyrrolidinyl)benzamide
CID 56907719
5-cyclohexyl-N-[(2S,3S)-2-(1H-pyrazol-5-yl)oxolan-3-yl]thiophene-3-carboxamide
CID 164630111
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-N-methyl-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67315430
3-Chloro-4-fluoro-N-{[5-(methoxymethyl)-1H-pyrazol-3-YL]methyl}-1-benzothiophene-2-carboxamide
CID 72837542
5-(1-cyclopentyl-2-pyrrolidinyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-thiophenecarboxamide
CID 45215067
N-{[5-(Methoxymethyl)-1H-pyrazol-3-YL]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 56744209
N-[[3-(chloromethyl)thiophen-2-yl]methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 172682576
N-[(3-chlorothiophen-2-yl)methyl]-5-(methoxymethyl)-4-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 172699878
[3-(methoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
CID 30956925
5-[(2S)-1-cyclopentylpyrrolidin-2-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]thiophene-2-carboxamide
CID 31044711
5-[(2R)-1-cyclopentylpyrrolidin-2-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]thiophene-2-carboxamide
CID 31044715
N-{2-[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide
CID 46990475

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 72940175) is N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COCc1cc(CNC(=O)c2cc3c(s2)CCC(C)C3)[nH]n1.
What is the InChIKey of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is HDFJXSDVLSGMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-3-4-14-11(5-10)6-15(22-14)16(20)17-8-12-7-13(9-21-2)19-18-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 72940175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).