N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C17H18F3N3O2S — CID 134807551

IUPACN-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCc1cnc(NC(=O)c2ccc3c(c2)OCCN(CCC(F)(F)F)C3)s1
InChIInChI=1S/C17H18F3N3O2S/c1-11-9-21-16(26-11)22-15(24)12-2-3-13-10-23(5-4-17(18,19)20)6-7-25-14(13)8-12/h2-3,8-9H,4-7,10H2,1H3,(H,21,22,24)
InChIKeyXVAVBGAJNWGKRJ-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.85
Rot. Bonds4

About N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 134807551) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID134807551
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC NameN-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCc1cnc(NC(=O)c2ccc3c(c2)OCCN(CCC(F)(F)F)C3)s1
InChIInChI=1S/C17H18F3N3O2S/c1-11-9-21-16(26-11)22-15(24)12-2-3-13-10-23(5-4-17(18,19)20)6-7-25-14(13)8-12/h2-3,8-9H,4-7,10H2,1H3,(H,21,22,24)
InChIKeyXVAVBGAJNWGKRJ-UHFFFAOYSA-N
XLogP3.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 134807551) is N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is Cc1cnc(NC(=O)c2ccc3c(c2)OCCN(CCC(F)(F)F)C3)s1.
What is the InChIKey of N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is XVAVBGAJNWGKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-11-9-21-16(26-11)22-15(24)12-2-3-13-10-23(5-4-17(18,19)20)6-7-25-14(13)8-12/h2-3,8-9H,4-7,10H2,1H3,(H,21,22,24).
What are the key properties of N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 134807551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).