1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

C23H34N4O3S — CID 55833645

IUPAC1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESO=C(NCC1(N2CCOCC2)CCSC1)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H34N4O3S/c28-21(26-10-3-1-2-4-11-26)19-5-7-20(8-6-19)25-22(29)24-17-23(9-16-31-18-23)27-12-14-30-15-13-27/h5-8H,1-4,9-18H2,(H2,24,25,29)
InChIKeyJBWYEQYDGYGLHB-UHFFFAOYSA-N
MW446.62 g/mol
LogP3.03
Rot. Bonds5

About 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (PubChem CID 55833645) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
PubChem CID55833645
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESO=C(NCC1(N2CCOCC2)CCSC1)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H34N4O3S/c28-21(26-10-3-1-2-4-11-26)19-5-7-20(8-6-19)25-22(29)24-17-23(9-16-31-18-23)27-12-14-30-15-13-27/h5-8H,1-4,9-18H2,(H2,24,25,29)
InChIKeyJBWYEQYDGYGLHB-UHFFFAOYSA-N
XLogP3.03
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea with MolForge

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Related Compounds

1-(4-methoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 42960503
1-(3-acetylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696476
4-benzamido-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]benzamide
CID 55658360
1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 55912125
1-(3,5-dimethoxyphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696410
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
1-[(2S)-1-hydroxybutan-2-yl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 95139939
2-(2-hydroxyphenyl)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]acetamide
CID 124727496
1-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119862780
2-amino-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119862768
2-amino-2-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]propanamide
CID 119862763
1-[(1R)-1-(furan-2-yl)ethyl]-3-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 94028637

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The IUPAC name of 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (CID 55833645) is 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is O=C(NCC1(N2CCOCC2)CCSC1)Nc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The InChIKey is JBWYEQYDGYGLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c28-21(26-10-3-1-2-4-11-26)19-5-7-20(8-6-19)25-22(29)24-17-23(9-16-31-18-23)27-12-14-30-15-13-27/h5-8H,1-4,9-18H2,(H2,24,25,29).
What are the key properties of 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea has a molecular weight of 446.62 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)phenyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is sourced from PubChem (CID 55833645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).