N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide

C18H21N3O3S — CID 7416931

IUPACN-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)c1csc(CN2C(=O)COc3cc(C)ccc32)n1
InChIInChI=1S/C18H21N3O3S/c1-4-12(3)19-18(23)13-10-25-16(20-13)8-21-14-6-5-11(2)7-15(14)24-9-17(21)22/h5-7,10,12H,4,8-9H2,1-3H3,(H,19,23)/t12-/m1/s1
InChIKeyHJOPZEUKQGZSBY-GFCCVEGCSA-N
MW359.45 g/mol
LogP2.91
Rot. Bonds5

About N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide

N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 7416931) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID7416931
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC[C@@H](C)NC(=O)c1csc(CN2C(=O)COc3cc(C)ccc32)n1
InChIInChI=1S/C18H21N3O3S/c1-4-12(3)19-18(23)13-10-25-16(20-13)8-21-14-6-5-11(2)7-15(14)24-9-17(21)22/h5-7,10,12H,4,8-9H2,1-3H3,(H,19,23)/t12-/m1/s1
InChIKeyHJOPZEUKQGZSBY-GFCCVEGCSA-N
XLogP2.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7283745
N-tert-butyl-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 4586031
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4648127
N-[(2R)-butan-2-yl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 7495255
2-[(3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7417660
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4580292
N-[(2S)-butan-2-yl]-2-[[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 93321171
7-methyl-4-[[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4018408
N-(furan-2-ylmethyl)-2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 42788043
N-[(2S)-butan-2-yl]-2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carboxamide
CID 7499406
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
N-butan-2-yl-3-(3-oxo-4-propyl-1,4-benzoxazin-7-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53139017

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide (CID 7416931) is N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide is CC[C@@H](C)NC(=O)c1csc(CN2C(=O)COc3cc(C)ccc32)n1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HJOPZEUKQGZSBY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-4-12(3)19-18(23)13-10-25-16(20-13)8-21-14-6-5-11(2)7-15(14)24-9-17(21)22/h5-7,10,12H,4,8-9H2,1-3H3,(H,19,23)/t12-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide?
N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 7416931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).