benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate

C21H31N3O4S — CID 55842494

IUPACbenzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C21H31N3O4S/c25-19(7-4-9-22-20(26)28-15-18-5-2-1-3-6-18)23-16-21(8-14-29-17-21)24-10-12-27-13-11-24/h1-3,5-6H,4,7-17H2,(H,22,26)(H,23,25)
InChIKeyOTCCJTWIEQXVRP-UHFFFAOYSA-N
MW421.56 g/mol
LogP2.02
Rot. Bonds9

About benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate

benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate (PubChem CID 55842494) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate
PubChem CID55842494
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Namebenzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C21H31N3O4S/c25-19(7-4-9-22-20(26)28-15-18-5-2-1-3-6-18)23-16-21(8-14-29-17-21)24-10-12-27-13-11-24/h1-3,5-6H,4,7-17H2,(H,22,26)(H,23,25)
InChIKeyOTCCJTWIEQXVRP-UHFFFAOYSA-N
XLogP2.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 124727496
N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenothiazin-10-ylpropanamide
CID 55658366
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]propanamide
CID 55658582
2-methoxy-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 39156035
2-(cyclopropylmethylamino)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]acetamide
CID 119862791
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-phenylpropanamide
CID 18150652
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
2-(2-butan-2-ylphenoxy)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]acetamide
CID 55658478
2-(3-cyanophenoxy)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]acetamide
CID 47056038
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51092973
N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-(4-propanoylphenoxy)acetamide
CID 55658606

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate (CID 55842494) is benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate is O=C(CCCNC(=O)OCc1ccccc1)NCC1(N2CCOCC2)CCSC1.
What is the InChIKey of benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate?
The InChIKey is OTCCJTWIEQXVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c25-19(7-4-9-22-20(26)28-15-18-5-2-1-3-6-18)23-16-21(8-14-29-17-21)24-10-12-27-13-11-24/h1-3,5-6H,4,7-17H2,(H,22,26)(H,23,25).
What are the key properties of benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate?
benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate has a molecular weight of 421.56 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(3-morpholin-4-ylthiolan-3-yl)methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55842494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).