1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide

C27H33FN4O4S — CID 145139153

IUPAC1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide
SMILESCCN.Fc1ccc(C2CC2)cc1.O=C(NCC(=O)N1CCS(=O)CC1)c1ccc(-c2ncco2)cc1
InChIInChI=1S/C16H17N3O4S.C9H9F.C2H7N/c20-14(19-6-9-24(22)10-7-19)11-18-15(21)12-1-3-13(4-2-12)16-17-5-8-23-16;10-9-5-3-8(4-6-9)7-1-2-7;1-2-3/h1-5,8H,6-7,9-11H2,(H,18,21);3-7H,1-2H2;2-3H2,1H3
InChIKeyMLHHGVNLJNYQPC-UHFFFAOYSA-N
MW528.65 g/mol
LogP3.33
Rot. Bonds5

About 1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide

1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide (PubChem CID 145139153) has the molecular formula C27H33FN4O4S and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide
PubChem CID145139153
Molecular FormulaC27H33FN4O4S
Molecular Weight528.65 g/mol
Exact Mass528.22
IUPAC Name1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide
SMILESCCN.Fc1ccc(C2CC2)cc1.O=C(NCC(=O)N1CCS(=O)CC1)c1ccc(-c2ncco2)cc1
InChIInChI=1S/C16H17N3O4S.C9H9F.C2H7N/c20-14(19-6-9-24(22)10-7-19)11-18-15(21)12-1-3-13(4-2-12)16-17-5-8-23-16;10-9-5-3-8(4-6-9)7-1-2-7;1-2-3/h1-5,8H,6-7,9-11H2,(H,18,21);3-7H,1-2H2;2-3H2,1H3
InChIKeyMLHHGVNLJNYQPC-UHFFFAOYSA-N
XLogP3.33
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide?
The IUPAC name of 1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide (CID 145139153) is 1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide.
What is the SMILES notation for 1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide?
The canonical SMILES for 1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide is CCN.Fc1ccc(C2CC2)cc1.O=C(NCC(=O)N1CCS(=O)CC1)c1ccc(-c2ncco2)cc1.
What is the InChIKey of 1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide?
The InChIKey is MLHHGVNLJNYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S.C9H9F.C2H7N/c20-14(19-6-9-24(22)10-7-19)11-18-15(21)12-1-3-13(4-2-12)16-17-5-8-23-16;10-9-5-3-8(4-6-9)7-1-2-7;1-2-3/h1-5,8H,6-7,9-11H2,(H,18,21);3-7H,1-2H2;2-3H2,1H3.
What are the key properties of 1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide?
1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide has a molecular weight of 528.65 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-fluorobenzene;ethanamine;4-(1,3-oxazol-2-yl)-N-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]benzamide is sourced from PubChem (CID 145139153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).