2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

C17H16N4O2S — CID 50974314

IUPAC2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCn1c(=O)c(C2CC(=O)NCc3nc(N)sc32)cc2ccccc21
InChIInChI=1S/C17H16N4O2S/c1-21-13-5-3-2-4-9(13)6-11(16(21)23)10-7-14(22)19-8-12-15(10)24-17(18)20-12/h2-6,10H,7-8H2,1H3,(H2,18,20)(H,19,22)
InChIKeyCWHSASCKKXRLAK-UHFFFAOYSA-N
MW340.41 g/mol
LogP1.73
Rot. Bonds1

About 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (PubChem CID 50974314) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.

Molecular Properties

Compound Name2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
PubChem CID50974314
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCn1c(=O)c(C2CC(=O)NCc3nc(N)sc32)cc2ccccc21
InChIInChI=1S/C17H16N4O2S/c1-21-13-5-3-2-4-9(13)6-11(16(21)23)10-7-14(22)19-8-12-15(10)24-17(18)20-12/h2-6,10H,7-8H2,1H3,(H2,18,20)(H,19,22)
InChIKeyCWHSASCKKXRLAK-UHFFFAOYSA-N
XLogP1.73
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one with MolForge

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Related Compounds

(8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95121810
(8S)-2-amino-8-(2-methyl-4-pyrazol-1-ylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95125982
(8R)-2-amino-8-dibenzofuran-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95123446
(8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95147058
1-methyl-3-[(4R)-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]quinolin-2-one
CID 136887647
(8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95132556
(8R)-2-amino-8-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95133157
2-amino-8-[4-(2-imidazol-1-ylethoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50975456
N-[7-methoxy-4-(1-methyl-2-oxoquinolin-3-yl)-2-oxo-3,4-dihydro-1H-quinolin-6-yl]acetamide
CID 171911142
3-cyclooctyl-1-methylquinolin-2-one
CID 166438845
3-amino-1-methylquinolin-2-one
CID 19417653
(8S)-2-(dimethylamino)-8-(8-methyl-2-oxo-1H-quinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95123212

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The IUPAC name of 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (CID 50974314) is 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.
What is the SMILES notation for 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The canonical SMILES for 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is Cn1c(=O)c(C2CC(=O)NCc3nc(N)sc32)cc2ccccc21.
What is the InChIKey of 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The InChIKey is CWHSASCKKXRLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-21-13-5-3-2-4-9(13)6-11(16(21)23)10-7-14(22)19-8-12-15(10)24-17(18)20-12/h2-6,10H,7-8H2,1H3,(H2,18,20)(H,19,22).
What are the key properties of 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one has a molecular weight of 340.41 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is sourced from PubChem (CID 50974314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).