(4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide

C22H27N3O3 — CID 171054550

IUPAC(4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide
SMILESCC(c1ccccc1)C(C[C@@H](Cc1ccc2[nH]c(=O)oc2c1)N(C)C)C(N)=O
InChIInChI=1S/C22H27N3O3/c1-14(16-7-5-4-6-8-16)18(21(23)26)13-17(25(2)3)11-15-9-10-19-20(12-15)28-22(27)24-19/h4-10,12,14,17-18H,11,13H2,1-3H3,(H2,23,26)(H,24,27)/t14?,17-,18?/m1/s1
InChIKeyCRABNTVZQXBPOG-ZCDVPAHGSA-N
MW381.48 g/mol
LogP2.89
Rot. Bonds8

About (4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide

(4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide (PubChem CID 171054550) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide
PubChem CID171054550
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide
SMILESCC(c1ccccc1)C(C[C@@H](Cc1ccc2[nH]c(=O)oc2c1)N(C)C)C(N)=O
InChIInChI=1S/C22H27N3O3/c1-14(16-7-5-4-6-8-16)18(21(23)26)13-17(25(2)3)11-15-9-10-19-20(12-15)28-22(27)24-19/h4-10,12,14,17-18H,11,13H2,1-3H3,(H2,23,26)(H,24,27)/t14?,17-,18?/m1/s1
InChIKeyCRABNTVZQXBPOG-ZCDVPAHGSA-N
XLogP2.89
TPSA92.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide
CID 166025324
N-[2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide
CID 174189166
2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]amino]acetamide
CID 115260032
6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116924891
2-hydroxy-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115140837
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128
6-[[methyl(3-oxobutyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115235843
2-amino-N'-methyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanehydrazide
CID 116849572
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
6-[[2,3-dihydroxypropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115122241

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide?
The IUPAC name of (4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide (CID 171054550) is (4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide.
What is the SMILES notation for (4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide?
The canonical SMILES for (4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide is CC(c1ccccc1)C(C[C@@H](Cc1ccc2[nH]c(=O)oc2c1)N(C)C)C(N)=O.
What is the InChIKey of (4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide?
The InChIKey is CRABNTVZQXBPOG-ZCDVPAHGSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14(16-7-5-4-6-8-16)18(21(23)26)13-17(25(2)3)11-15-9-10-19-20(12-15)28-22(27)24-19/h4-10,12,14,17-18H,11,13H2,1-3H3,(H2,23,26)(H,24,27)/t14?,17-,18?/m1/s1.
What are the key properties of (4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide?
(4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide has a molecular weight of 381.48 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(1-phenylethyl)pentanamide is sourced from PubChem (CID 171054550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).