(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid

C16H21F2N3O4S — CID 170788153

IUPAC(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid
SMILESCOC(=O)NCCCN(C(=O)O)c1cc(F)c(N2CCSCC2)c(F)c1
InChIInChI=1S/C16H21F2N3O4S/c1-25-15(22)19-3-2-4-21(16(23)24)11-9-12(17)14(13(18)10-11)20-5-7-26-8-6-20/h9-10H,2-8H2,1H3,(H,19,22)(H,23,24)
InChIKeyINEAUOZIVBTKLE-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.75
Rot. Bonds6

About (3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid

(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid (PubChem CID 170788153) has the molecular formula C16H21F2N3O4S and a molecular weight of 389.42 g/mol. Its IUPAC name is (3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid.

Molecular Properties

Compound Name(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid
PubChem CID170788153
Molecular FormulaC16H21F2N3O4S
Molecular Weight389.42 g/mol
Exact Mass389.12
IUPAC Name(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid
SMILESCOC(=O)NCCCN(C(=O)O)c1cc(F)c(N2CCSCC2)c(F)c1
InChIInChI=1S/C16H21F2N3O4S/c1-25-15(22)19-3-2-4-21(16(23)24)11-9-12(17)14(13(18)10-11)20-5-7-26-8-6-20/h9-10H,2-8H2,1H3,(H,19,22)(H,23,24)
InChIKeyINEAUOZIVBTKLE-UHFFFAOYSA-N
XLogP2.75
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
CID 63051774
4-(4-tert-butyl-2,6-difluorophenyl)thiomorpholine
CID 146324170
methyl N-[3-(N-ethylanilino)propyl]carbamate
CID 22765561
methyl N-[[(3R,3aR)-9-fluoro-1-oxo-8-thiomorpholin-4-yl-3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-3-yl]methyl]carbamate
CID 156532172
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate
CID 91748741
methyl N-[2-(N-acetyl-4-fluoroanilino)ethyl]carbamate
CID 113059341
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
(Z)-2-N-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)prop-1-ene-1,2,3-triamine
CID 142263698
tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
CID 47059291
4-(methoxycarbonylamino)butylcarbamic acid
CID 139823188
4-(2,6-difluoro-4-nitrophenyl)thiomorpholine;N-ethyl-N-propan-2-ylpropan-2-amine
CID 166748432

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid?
The IUPAC name of (3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid (CID 170788153) is (3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid.
What is the SMILES notation for (3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid?
The canonical SMILES for (3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid is COC(=O)NCCCN(C(=O)O)c1cc(F)c(N2CCSCC2)c(F)c1.
What is the InChIKey of (3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid?
The InChIKey is INEAUOZIVBTKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O4S/c1-25-15(22)19-3-2-4-21(16(23)24)11-9-12(17)14(13(18)10-11)20-5-7-26-8-6-20/h9-10H,2-8H2,1H3,(H,19,22)(H,23,24).
What are the key properties of (3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid?
(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid has a molecular weight of 389.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-thiomorpholin-4-ylphenyl)-[3-(methoxycarbonylamino)propyl]carbamic acid is sourced from PubChem (CID 170788153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).