4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C24H24F3N5O2S — CID 175413005

IUPAC4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCCN3CC2CC2)s1
InChIInChI=1S/C24H24F3N5O2S/c1-13-9-28-22(35-13)18-7-16(8-19-20(18)34-6-5-32(19)12-15-3-4-15)21(33)31-14(2)17-10-29-23(30-11-17)24(25,26)27/h7-11,14-15H,3-6,12H2,1-2H3,(H,31,33)
InChIKeyTZFPSFOTOHWZDX-UHFFFAOYSA-N
MW503.55 g/mol
LogP5.03
Rot. Bonds6

About 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 175413005) has the molecular formula C24H24F3N5O2S and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID175413005
Molecular FormulaC24H24F3N5O2S
Molecular Weight503.55 g/mol
Exact Mass503.16
IUPAC Name4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCCN3CC2CC2)s1
InChIInChI=1S/C24H24F3N5O2S/c1-13-9-28-22(35-13)18-7-16(8-19-20(18)34-6-5-32(19)12-15-3-4-15)21(33)31-14(2)17-10-29-23(30-11-17)24(25,26)27/h7-11,14-15H,3-6,12H2,1-2H3,(H,31,33)
InChIKeyTZFPSFOTOHWZDX-UHFFFAOYSA-N
XLogP5.03
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 175413005) is 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is Cc1cnc(-c2cc(C(=O)NC(C)c3cnc(C(F)(F)F)nc3)cc3c2OCCN3CC2CC2)s1.
What is the InChIKey of 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is TZFPSFOTOHWZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S/c1-13-9-28-22(35-13)18-7-16(8-19-20(18)34-6-5-32(19)12-15-3-4-15)21(33)31-14(2)17-10-29-23(30-11-17)24(25,26)27/h7-11,14-15H,3-6,12H2,1-2H3,(H,31,33).
What are the key properties of 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 503.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-8-(5-methyl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 175413005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).