4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

C24H31N3O3S — CID 21001962

IUPAC4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)C(C)O4)c(C)s2)CC1
InChIInChI=1S/C24H31N3O3S/c1-4-5-6-16-7-9-17(10-8-16)23(29)27-24-26-21(15(3)31-24)18-11-12-20-19(13-18)25-22(28)14(2)30-20/h11-14,16-17H,4-10H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyBFNMMDKFHCYMNE-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.77
Rot. Bonds6

About 4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 21001962) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
PubChem CID21001962
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)C(C)O4)c(C)s2)CC1
InChIInChI=1S/C24H31N3O3S/c1-4-5-6-16-7-9-17(10-8-16)23(29)27-24-26-21(15(3)31-24)18-11-12-20-19(13-18)25-22(28)14(2)30-20/h11-14,16-17H,4-10H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyBFNMMDKFHCYMNE-UHFFFAOYSA-N
XLogP5.77
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (CID 21001962) is 4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)C(C)O4)c(C)s2)CC1.
What is the InChIKey of 4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The InChIKey is BFNMMDKFHCYMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-4-5-6-16-7-9-17(10-8-16)23(29)27-24-26-21(15(3)31-24)18-11-12-20-19(13-18)25-22(28)14(2)30-20/h11-14,16-17H,4-10H2,1-3H3,(H,25,28)(H,26,27,29).
What are the key properties of 4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 21001962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).