N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide

C23H26N4O3 — CID 170948294

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide
SMILESCCN1CCN(c2nc3cc(C(=O)N[C@H]4CCOc5ccccc54)ccc3o2)CC1
InChIInChI=1S/C23H26N4O3/c1-2-26-10-12-27(13-11-26)23-25-19-15-16(7-8-21(19)30-23)22(28)24-18-9-14-29-20-6-4-3-5-17(18)20/h3-8,15,18H,2,9-14H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyXXGFHYDAUDLSMK-SFHVURJKSA-N
MW406.49 g/mol
LogP3.22
Rot. Bonds4

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide (PubChem CID 170948294) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide
PubChem CID170948294
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide
SMILESCCN1CCN(c2nc3cc(C(=O)N[C@H]4CCOc5ccccc54)ccc3o2)CC1
InChIInChI=1S/C23H26N4O3/c1-2-26-10-12-27(13-11-26)23-25-19-15-16(7-8-21(19)30-23)22(28)24-18-9-14-29-20-6-4-3-5-17(18)20/h3-8,15,18H,2,9-14H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyXXGFHYDAUDLSMK-SFHVURJKSA-N
XLogP3.22
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide with MolForge

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Related Compounds

tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
CID 170948195
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 174201478
2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164874834
N-(3,4-dihydro-2H-chromen-4-yl)-3,4-dihydroxybenzamide
CID 103955438
2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164875010
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-fluoro-4-methylbenzamide
CID 9091658
4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide
CID 115769510
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)-4-methylbenzamide
CID 43709554
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide
CID 170948139
N-(3,4-dihydro-2H-chromen-4-yl)-2-piperazin-1-yl-1,3-benzothiazole-6-carboxamide
CID 171466726
N-(3,4-dihydro-2H-chromen-4-yl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108811358
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 170948274

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide (CID 170948294) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide is CCN1CCN(c2nc3cc(C(=O)N[C@H]4CCOc5ccccc54)ccc3o2)CC1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is XXGFHYDAUDLSMK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-2-26-10-12-27(13-11-26)23-25-19-15-16(7-8-21(19)30-23)22(28)24-18-9-14-29-20-6-4-3-5-17(18)20/h3-8,15,18H,2,9-14H2,1H3,(H,24,28)/t18-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 170948294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).