N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane

C22H29N3O4S2 — CID 159525271

IUPACN-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane
SMILESCn1c(=O)oc2ccc(CC(=O)N[C@H](CN3CC[C@@H](O)C3)c3ccccc3)cc21.S.S
InChIInChI=1S/C22H25N3O4.2H2S/c1-24-19-11-15(7-8-20(19)29-22(24)28)12-21(27)23-18(16-5-3-2-4-6-16)14-25-10-9-17(26)13-25;;/h2-8,11,17-18,26H,9-10,12-14H2,1H3,(H,23,27);2*1H2/t17-,18-;;/m1../s1
InChIKeyMCHOIDXEXXISKI-RKDOVGOJSA-N
MW463.63 g/mol
LogP1.82
Rot. Bonds6

About N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane

N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane (PubChem CID 159525271) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane.

Molecular Properties

Compound NameN-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane
PubChem CID159525271
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC NameN-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane
SMILESCn1c(=O)oc2ccc(CC(=O)N[C@H](CN3CC[C@@H](O)C3)c3ccccc3)cc21.S.S
InChIInChI=1S/C22H25N3O4.2H2S/c1-24-19-11-15(7-8-20(19)29-22(24)28)12-21(27)23-18(16-5-3-2-4-6-16)14-25-10-9-17(26)13-25;;/h2-8,11,17-18,26H,9-10,12-14H2,1H3,(H,23,27);2*1H2/t17-,18-;;/m1../s1
InChIKeyMCHOIDXEXXISKI-RKDOVGOJSA-N
XLogP1.82
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dichlorophenyl)-N-[2-(3-methylpyrrolidin-1-yl)-1-phenylethyl]acetamide
CID 167031591
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2,2-diphenylpropanamide;hydrochloride
CID 68537889
(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane
CID 158336586
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenyl-2-piperidin-1-ylethyl)propanamide
CID 110244360
1-(2-amino-2-phenylethyl)pyrrolidin-3-ol
CID 18939029
N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropanecarboxamide
CID 66685645
2-(3-methoxyphenyl)-N-(2-morpholin-4-yl-1-phenylethyl)acetamide
CID 18166755
(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol
CID 70341809
N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]-9-methylxanthene-9-carboxamide
CID 57290515
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]cyclopentanecarboxamide
CID 110786846
N-butan-2-yl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 110683389

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane?
The IUPAC name of N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane (CID 159525271) is N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane.
What is the SMILES notation for N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane?
The canonical SMILES for N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane is Cn1c(=O)oc2ccc(CC(=O)N[C@H](CN3CC[C@@H](O)C3)c3ccccc3)cc21.S.S.
What is the InChIKey of N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane?
The InChIKey is MCHOIDXEXXISKI-RKDOVGOJSA-N. The full InChI is InChI=1S/C22H25N3O4.2H2S/c1-24-19-11-15(7-8-20(19)29-22(24)28)12-21(27)23-18(16-5-3-2-4-6-16)14-25-10-9-17(26)13-25;;/h2-8,11,17-18,26H,9-10,12-14H2,1H3,(H,23,27);2*1H2/t17-,18-;;/m1../s1.
What are the key properties of N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane?
N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane has a molecular weight of 463.63 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide;sulfane is sourced from PubChem (CID 159525271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).