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

C27H33N3O5 — CID 93198603

IUPACN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)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)c2ccc(C)cc2)CC1
InChIInChI=1S/C27H33N3O5/c1-4-18(3)28-26(32)24(29-25(31)21-9-10-22-23(15-21)35-16-34-22)19-11-13-30(14-12-19)27(33)20-7-5-17(2)6-8-20/h5-10,15,18-19,24H,4,11-14,16H2,1-3H3,(H,28,32)(H,29,31)/t18-,24-/m0/s1
InChIKeyBXAFQBZUKLYJCF-UUOWRZLLSA-N
MW479.58 g/mol
LogP3.29
Rot. Bonds7

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

N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 93198603) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID93198603
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC NameN-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)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)c2ccc(C)cc2)CC1
InChIInChI=1S/C27H33N3O5/c1-4-18(3)28-26(32)24(29-25(31)21-9-10-22-23(15-21)35-16-34-22)19-11-13-30(14-12-19)27(33)20-7-5-17(2)6-8-20/h5-10,15,18-19,24H,4,11-14,16H2,1-3H3,(H,28,32)(H,29,31)/t18-,24-/m0/s1
InChIKeyBXAFQBZUKLYJCF-UUOWRZLLSA-N
XLogP3.29
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019937
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-[2-(butan-2-ylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151850
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199805
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-[[(2S)-butan-2-yl]amino]-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93198583
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 93200458
N-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46019942
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42840370

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 93198603) is N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)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-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)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)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BXAFQBZUKLYJCF-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-4-18(3)28-26(32)24(29-25(31)21-9-10-22-23(15-21)35-16-34-22)19-11-13-30(14-12-19)27(33)20-7-5-17(2)6-8-20/h5-10,15,18-19,24H,4,11-14,16H2,1-3H3,(H,28,32)(H,29,31)/t18-,24-/m0/s1.
What are the key properties of N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93198603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).