N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C26H31N3O3S — CID 42479618

IUPACN-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(c1n[nH]c2c1CCCC2)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1
InChIInChI=1S/C26H31N3O3S/c30-26(25-23-8-1-2-9-24(23)27-28-25)29(17-22-7-4-12-31-22)16-20-5-3-6-21(15-20)32-13-10-19-11-14-33-18-19/h3,5-6,11,14-15,18,22H,1-2,4,7-10,12-13,16-17H2,(H,27,28)/t22-/m0/s1
InChIKeyUHMMGISUZTYQNS-QFIPXVFZSA-N
MW465.62 g/mol
LogP4.79
Rot. Bonds9

About N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 42479618) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID42479618
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(c1n[nH]c2c1CCCC2)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1
InChIInChI=1S/C26H31N3O3S/c30-26(25-23-8-1-2-9-24(23)27-28-25)29(17-22-7-4-12-31-22)16-20-5-3-6-21(15-20)32-13-10-19-11-14-33-18-19/h3,5-6,11,14-15,18,22H,1-2,4,7-10,12-13,16-17H2,(H,27,28)/t22-/m0/s1
InChIKeyUHMMGISUZTYQNS-QFIPXVFZSA-N
XLogP4.79
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide
CID 42498720
3,5-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 42501340
4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 42448796
2,5-dimethoxy-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 26317458
2,3-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 26334698
N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 97236890
N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 97236889
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 45235774
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45220485
6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
CID 50981472
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 99930542
4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
CID 49393069

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 42479618) is N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is O=C(c1n[nH]c2c1CCCC2)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is UHMMGISUZTYQNS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N3O3S/c30-26(25-23-8-1-2-9-24(23)27-28-25)29(17-22-7-4-12-31-22)16-20-5-3-6-21(15-20)32-13-10-19-11-14-33-18-19/h3,5-6,11,14-15,18,22H,1-2,4,7-10,12-13,16-17H2,(H,27,28)/t22-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 42479618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).