N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide

C26H33N3O3S — CID 144767177

IUPACN-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1CC(C)C)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CCO2
InChIInChI=1S/C26H33N3O3S/c1-16(2)12-17-13-20-22(14-21(17)31-7)32-10-8-19-23(25(30)28(6)26(3,4)5)27-29(24(19)20)18-9-11-33-15-18/h9,11,13-16H,8,10,12H2,1-7H3
InChIKeyKVKRYGRAUMBPAX-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.61
Rot. Bonds5

About N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide

N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide (PubChem CID 144767177) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
PubChem CID144767177
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1CC(C)C)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CCO2
InChIInChI=1S/C26H33N3O3S/c1-16(2)12-17-13-20-22(14-21(17)31-7)32-10-8-19-23(25(30)28(6)26(3,4)5)27-29(24(19)20)18-9-11-33-15-18/h9,11,13-16H,8,10,12H2,1-7H3
InChIKeyKVKRYGRAUMBPAX-UHFFFAOYSA-N
XLogP5.61
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-8-(1-hydroxypropan-2-yloxy)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615219
N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 140808239
N-tert-butyl-7-methoxy-N-methyl-8-pyrimidin-5-yl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056510
7-methoxy-8-(2-methylpropyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-thiophen-3-yl-N-(trideuteriomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121368689
8-bromo-N-tert-butyl-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;N,2-dimethylpropan-2-amine;methane
CID 158572851
N-tert-butyl-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056434
7-methoxy-8-(2-methylprop-1-enyl)-N-[2-methyl-1-(trideuteriomethoxy)propan-2-yl]-1-thiophen-3-yl-N-(trideuteriomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121368646
N-(2,2-dimethylpropyl)-7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121363470
8-(3-amino-3-oxoprop-1-ynyl)-N-ethyl-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 130404245
N-tert-butyl-4-methoxy-N-methyl-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 175742957
N-(2,2-dimethylpropyl)-7-methoxy-8-(oxolan-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121363444
1-[7-methoxy-8-(1,2-thiazol-5-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]-2,3,3-trimethylbutan-1-one
CID 155263419

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide (CID 144767177) is N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide is COc1cc2c(cc1CC(C)C)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CCO2.
What is the InChIKey of N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?
The InChIKey is KVKRYGRAUMBPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-16(2)12-17-13-20-22(14-21(17)31-7)32-10-8-19-23(25(30)28(6)26(3,4)5)27-29(24(19)20)18-9-11-33-15-18/h9,11,13-16H,8,10,12H2,1-7H3.
What are the key properties of N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?
N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide has a molecular weight of 467.64 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-methoxy-N-methyl-9-(2-methylpropyl)-1-thiophen-3-yl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide is sourced from PubChem (CID 144767177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).