tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate

C26H30N4O5 — CID 170948195

IUPACtert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3cc(C(=O)N[C@H]4CCOc5ccccc54)ccc3o2)CC1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(32)30-13-11-29(12-14-30)24-28-20-16-17(8-9-22(20)34-24)23(31)27-19-10-15-33-21-7-5-4-6-18(19)21/h4-9,16,19H,10-15H2,1-3H3,(H,27,31)/t19-/m0/s1
InChIKeyZKMORQZXUIWATF-IBGZPJMESA-N
MW478.55 g/mol
LogP4.14
Rot. Bonds3

About tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate (PubChem CID 170948195) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
PubChem CID170948195
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Nametert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3cc(C(=O)N[C@H]4CCOc5ccccc54)ccc3o2)CC1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(32)30-13-11-29(12-14-30)24-28-20-16-17(8-9-22(20)34-24)23(31)27-19-10-15-33-21-7-5-4-6-18(19)21/h4-9,16,19H,10-15H2,1-3H3,(H,27,31)/t19-/m0/s1
InChIKeyZKMORQZXUIWATF-IBGZPJMESA-N
XLogP4.14
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-ethylpiperazin-1-yl)-1,3-benzoxazole-5-carboxamide
CID 170948294
tert-butyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 9193212
2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164874834
2-[4-[cyclopropyl(methyl)carbamoyl]piperazin-1-yl]-1,3-benzoxazole-5-carboxylic acid
CID 166312943
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 174201478
tert-butyl (2S,3R,4R)-3-[[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethylpiperidine-1-carboxylate
CID 124881497
tert-butyl (2R,3R,4R)-3-[[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethylpiperidine-1-carboxylate
CID 124881493
tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate
CID 166179370
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 170948323
N-(3,4-dihydro-2H-chromen-4-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 17445598
ethyl 4-[3-(3,4-dihydro-2H-chromen-4-ylamino)quinoxalin-2-yl]piperazine-1-carboxylate
CID 108774216
N-(3,4-dihydro-2H-chromen-4-yl)-3-methoxy-4-methylbenzamide
CID 18115323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate (CID 170948195) is tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3cc(C(=O)N[C@H]4CCOc5ccccc54)ccc3o2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate?
The InChIKey is ZKMORQZXUIWATF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H30N4O5/c1-26(2,3)35-25(32)30-13-11-29(12-14-30)24-28-20-16-17(8-9-22(20)34-24)23(31)27-19-10-15-33-21-7-5-4-6-18(19)21/h4-9,16,19H,10-15H2,1-3H3,(H,27,31)/t19-/m0/s1.
What are the key properties of tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170948195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).