1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea

C23H32FN5O3S — CID 44570582

IUPAC1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCCCN(CCCc1ccc(F)cc1)C[C@@H]1OC(=O)N(C)C[C@H]1NC(=O)Nc1nc(C)cs1
InChIInChI=1S/C23H32FN5O3S/c1-4-11-29(12-5-6-17-7-9-18(24)10-8-17)14-20-19(13-28(3)23(31)32-20)26-21(30)27-22-25-16(2)15-33-22/h7-10,15,19-20H,4-6,11-14H2,1-3H3,(H2,25,26,27,30)/t19-,20+/m1/s1
InChIKeyIETOCDITJQQYHS-UXHICEINSA-N
MW477.61 g/mol
LogP3.88
Rot. Bonds10

About 1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea

1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea (PubChem CID 44570582) has the molecular formula C23H32FN5O3S and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
PubChem CID44570582
Molecular FormulaC23H32FN5O3S
Molecular Weight477.61 g/mol
Exact Mass477.22
IUPAC Name1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCCCN(CCCc1ccc(F)cc1)C[C@@H]1OC(=O)N(C)C[C@H]1NC(=O)Nc1nc(C)cs1
InChIInChI=1S/C23H32FN5O3S/c1-4-11-29(12-5-6-17-7-9-18(24)10-8-17)14-20-19(13-28(3)23(31)32-20)26-21(30)27-22-25-16(2)15-33-22/h7-10,15,19-20H,4-6,11-14H2,1-3H3,(H2,25,26,27,30)/t19-,20+/m1/s1
InChIKeyIETOCDITJQQYHS-UXHICEINSA-N
XLogP3.88
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea (CID 44570582) is 1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea is CCCN(CCCc1ccc(F)cc1)C[C@@H]1OC(=O)N(C)C[C@H]1NC(=O)Nc1nc(C)cs1.
What is the InChIKey of 1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is IETOCDITJQQYHS-UXHICEINSA-N. The full InChI is InChI=1S/C23H32FN5O3S/c1-4-11-29(12-5-6-17-7-9-18(24)10-8-17)14-20-19(13-28(3)23(31)32-20)26-21(30)27-22-25-16(2)15-33-22/h7-10,15,19-20H,4-6,11-14H2,1-3H3,(H2,25,26,27,30)/t19-,20+/m1/s1.
What are the key properties of 1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 477.61 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,6S)-6-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 44570582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).