N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C19H21ClFN3O2S — CID 155883247

IUPACN-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3sccc3F)N2)c1
InChIInChI=1S/C19H21ClFN3O2S/c1-10(2)19(26)22-9-11-3-4-13(20)12(7-11)18-23-15(8-16(25)24-18)17-14(21)5-6-27-17/h3-7,10,15,18,23H,8-9H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyBTFGYBSGHDVIQW-UHFFFAOYSA-N
MW409.91 g/mol
LogP3.66
Rot. Bonds5

About N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883247) has the molecular formula C19H21ClFN3O2S and a molecular weight of 409.91 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883247
Molecular FormulaC19H21ClFN3O2S
Molecular Weight409.91 g/mol
Exact Mass409.10
IUPAC NameN-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3sccc3F)N2)c1
InChIInChI=1S/C19H21ClFN3O2S/c1-10(2)19(26)22-9-11-3-4-13(20)12(7-11)18-23-15(8-16(25)24-18)17-14(21)5-6-27-17/h3-7,10,15,18,23H,8-9H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyBTFGYBSGHDVIQW-UHFFFAOYSA-N
XLogP3.66
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883247) is N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3sccc3F)N2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is BTFGYBSGHDVIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O2S/c1-10(2)19(26)22-9-11-3-4-13(20)12(7-11)18-23-15(8-16(25)24-18)17-14(21)5-6-27-17/h3-7,10,15,18,23H,8-9H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 409.91 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(3-fluorothiophen-2-yl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).