2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H31N5O2S — CID 24967422

IUPAC2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(C)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C
InChIInChI=1S/C21H31N5O2S/c1-21(2,3)18-13(10-25(4)5)11-26(24-18)12-16(27)23-20-17(19(22)28)14-8-6-7-9-15(14)29-20/h11H,6-10,12H2,1-5H3,(H2,22,28)(H,23,27)
InChIKeyWBILXYYUMRUDBZ-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.92
Rot. Bonds6

About 2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 24967422) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID24967422
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(C)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C
InChIInChI=1S/C21H31N5O2S/c1-21(2,3)18-13(10-25(4)5)11-26(24-18)12-16(27)23-20-17(19(22)28)14-8-6-7-9-15(14)29-20/h11H,6-10,12H2,1-5H3,(H2,22,28)(H,23,27)
InChIKeyWBILXYYUMRUDBZ-UHFFFAOYSA-N
XLogP2.92
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1129730
2-(2-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetamido)-4,5,6,7 tetrahydrobenzo(b)thiophene-3-carboxamide
CID 24967421
2-[({4-[(Ethylamino)methyl]-3-(Trifluoromethyl)-1h-Pyrazol-1-Yl}acetyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 24967783
N-(3-Aminopropyl)-2-({[3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Indazol-1-Yl]acetyl}amino)-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 49867420
2-[({3-Tert-Butyl-4-[(Methylamino)methyl]-1h-Pyrazol-1-Yl}acetyl)amino]-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 46870038
N-[2-(Dimethylamino)ethyl]-2-({[3-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1h-Indazol-1-Yl]acetyl}amino)-4,5,6,7-Tetrahydro-1-Benzothiophene-3-Carboxamide
CID 46870035
N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 5412174
N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-4-bromo-1-methyl-1H-pyrazole-3-carboxamide
CID 1028457
4-bromo-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylpyrazole-3-carboxamide
CID 1314887
N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-4-bromo-1-ethyl-1H-pyrazole-5-carboxamide
CID 2056596
2-({[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44237734
2-[[2-[4-(Methylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 49800187

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 24967422) is 2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN(C)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C.
What is the InChIKey of 2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WBILXYYUMRUDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-21(2,3)18-13(10-25(4)5)11-26(24-18)12-16(27)23-20-17(19(22)28)14-8-6-7-9-15(14)29-20/h11H,6-10,12H2,1-5H3,(H2,22,28)(H,23,27).
What are the key properties of 2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-tert-butyl-4-[(dimethylamino)methyl]pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24967422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).