N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide

C27H30N4O2S — CID 44634845

IUPACN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide
SMILESCC(C)c1ccc(N(C(=O)c2n[nH]c3ccccc23)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C27H30N4O2S/c1-17(2)18-10-12-20(13-11-18)31(26(33)23-21-8-6-7-9-22(21)29-30-23)24(19-14-15-34-16-19)25(32)28-27(3,4)5/h6-17,24H,1-5H3,(H,28,32)(H,29,30)
InChIKeyNTISQICGFTWPCW-UHFFFAOYSA-N
MW474.63 g/mol
LogP6.05
Rot. Bonds6

About N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide (PubChem CID 44634845) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide
PubChem CID44634845
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide
SMILESCC(C)c1ccc(N(C(=O)c2n[nH]c3ccccc23)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C27H30N4O2S/c1-17(2)18-10-12-20(13-11-18)31(26(33)23-21-8-6-7-9-22(21)29-30-23)24(19-14-15-34-16-19)25(32)28-27(3,4)5/h6-17,24H,1-5H3,(H,28,32)(H,29,30)
InChIKeyNTISQICGFTWPCW-UHFFFAOYSA-N
XLogP6.05
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide (CID 44634845) is N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide is CC(C)c1ccc(N(C(=O)c2n[nH]c3ccccc23)C(C(=O)NC(C)(C)C)c2ccsc2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide?
The InChIKey is NTISQICGFTWPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-17(2)18-10-12-20(13-11-18)31(26(33)23-21-8-6-7-9-22(21)29-30-23)24(19-14-15-34-16-19)25(32)28-27(3,4)5/h6-17,24H,1-5H3,(H,28,32)(H,29,30).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]-N-(4-propan-2-ylphenyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 44634845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).