N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide

C20H22N6O2 — CID 89200798

IUPACN-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NC1=NOC2C=CC=CC12)N1CCN(Cc2ccc3cn[nH]c3c2)CC1
InChIInChI=1S/C20H22N6O2/c27-20(22-19-16-3-1-2-4-18(16)28-24-19)26-9-7-25(8-10-26)13-14-5-6-15-12-21-23-17(15)11-14/h1-6,11-12,16,18H,7-10,13H2,(H,21,23)(H,22,24,27)
InChIKeyWCDFXUQXNISWDY-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.84
Rot. Bonds2

About N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide

N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide (PubChem CID 89200798) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide
PubChem CID89200798
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NC1=NOC2C=CC=CC12)N1CCN(Cc2ccc3cn[nH]c3c2)CC1
InChIInChI=1S/C20H22N6O2/c27-20(22-19-16-3-1-2-4-18(16)28-24-19)26-9-7-25(8-10-26)13-14-5-6-15-12-21-23-17(15)11-14/h1-6,11-12,16,18H,7-10,13H2,(H,21,23)(H,22,24,27)
InChIKeyWCDFXUQXNISWDY-UHFFFAOYSA-N
XLogP1.84
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide
CID 72850721
N-[1-(1H-indazol-6-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 136519416
N-[[4-(1H-indazol-6-ylmethyl)morpholin-2-yl]methyl]acetamide
CID 126777380
(1R)-1-[(3S)-1-(1H-indazol-6-ylmethyl)piperidin-3-yl]ethanol
CID 99640635
4-[[4-(1H-indazol-6-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 126771007
ethyl (3R)-1-(1H-indazol-6-ylmethyl)piperidine-3-carboxylate
CID 124568084
6-[(6-fluoro-2-azaspiro[3.3]heptan-2-yl)methyl]-1H-indazole
CID 170951262
4-[[1-(1H-indazol-6-ylmethyl)pyrrolidin-3-yl]methyl]morpholine
CID 126772127
4-(4-benzylpiperazin-1-yl)-N-(1H-indazol-6-ylmethyl)butan-1-amine
CID 119110136
2-[4-(1H-indazol-6-ylmethyl)piperazin-1-yl]-5-methyl-1,3-benzoxazole
CID 127720538
N-[1-(1H-indazol-6-ylmethyl)piperidin-4-yl]-N-propylthiophene-2-carboxamide
CID 126801368
4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 2957495

Frequently Asked Questions

What is the IUPAC name of N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide (CID 89200798) is N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide is O=C(NC1=NOC2C=CC=CC12)N1CCN(Cc2ccc3cn[nH]c3c2)CC1.
What is the InChIKey of N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide?
The InChIKey is WCDFXUQXNISWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c27-20(22-19-16-3-1-2-4-18(16)28-24-19)26-9-7-25(8-10-26)13-14-5-6-15-12-21-23-17(15)11-14/h1-6,11-12,16,18H,7-10,13H2,(H,21,23)(H,22,24,27).
What are the key properties of N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide?
N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-4-(1H-indazol-6-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 89200798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).