N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C24H29N3O6 — CID 93198583

IUPACN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H29N3O6/c1-3-15(2)25-23(29)21(26-22(28)17-6-7-18-20(13-17)33-14-32-18)16-8-10-27(11-9-16)24(30)19-5-4-12-31-19/h4-7,12-13,15-16,21H,3,8-11,14H2,1-2H3,(H,25,29)(H,26,28)/t15-,21-/m0/s1
InChIKeyOXPFWRWBUSYSFL-BTYIYWSLSA-N
MW455.51 g/mol
LogP2.57
Rot. Bonds7

About N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93198583) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID93198583
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H29N3O6/c1-3-15(2)25-23(29)21(26-22(28)17-6-7-18-20(13-17)33-14-32-18)16-8-10-27(11-9-16)24(30)19-5-4-12-31-19/h4-7,12-13,15-16,21H,3,8-11,14H2,1-2H3,(H,25,29)(H,26,28)/t15-,21-/m0/s1
InChIKeyOXPFWRWBUSYSFL-BTYIYWSLSA-N
XLogP2.57
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198599
N-[(1R)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198696
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840370
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198603
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199777
N-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198620
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198623
N-[1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(butan-2-ylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019523
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93198570
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200458
4-[(1R)-1-(1,3-benzodioxole-5-carbonylamino)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 93200361

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 93198583) is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OXPFWRWBUSYSFL-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-3-15(2)25-23(29)21(26-22(28)17-6-7-18-20(13-17)33-14-32-18)16-8-10-27(11-9-16)24(30)19-5-4-12-31-19/h4-7,12-13,15-16,21H,3,8-11,14H2,1-2H3,(H,25,29)(H,26,28)/t15-,21-/m0/s1.
What are the key properties of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93198583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).