3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide

C23H26N4O4 — CID 42170472

IUPAC3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(C)Cc2n[nH]c3c2CCCC3)on1
InChIInChI=1S/C23H26N4O4/c1-14(9-15-7-8-20-21(10-15)30-13-29-20)18-11-22(31-26-18)23(28)27(2)12-19-16-5-3-4-6-17(16)24-25-19/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeyATOJBAULHUNTCQ-AWEZNQCLSA-N
MW422.49 g/mol
LogP3.62
Rot. Bonds6

About 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide

3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide (PubChem CID 42170472) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
PubChem CID42170472
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(C)Cc2n[nH]c3c2CCCC3)on1
InChIInChI=1S/C23H26N4O4/c1-14(9-15-7-8-20-21(10-15)30-13-29-20)18-11-22(31-26-18)23(28)27(2)12-19-16-5-3-4-6-17(16)24-25-19/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeyATOJBAULHUNTCQ-AWEZNQCLSA-N
XLogP3.62
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 72927177
3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide
CID 45234220
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxamide
CID 165425789
2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
CID 91798352
4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide
CID 135090165
5-ethyl-N-methyl-4-(pyrrolidin-1-ylmethyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)furan-2-carboxamide
CID 50960923
4-chloro-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 119058792
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 62081233
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 77086051
4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
CID 70717359
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
CID 72878273
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 17458460

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide (CID 42170472) is 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide is C[C@@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(C)Cc2n[nH]c3c2CCCC3)on1.
What is the InChIKey of 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide?
The InChIKey is ATOJBAULHUNTCQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14(9-15-7-8-20-21(10-15)30-13-29-20)18-11-22(31-26-18)23(28)27(2)12-19-16-5-3-4-6-17(16)24-25-19/h7-8,10-11,14H,3-6,9,12-13H2,1-2H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide?
3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42170472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).