6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

C22H22N6OS — CID 123215543

IUPAC6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCNc1cc(N2CCOc3c(C)cc(-c4cnc5sc(N)nc5c4)cc3C2)ccn1
InChIInChI=1S/C22H22N6OS/c1-13-7-14(15-9-18-21(26-11-15)30-22(23)27-18)8-16-12-28(5-6-29-20(13)16)17-3-4-25-19(10-17)24-2/h3-4,7-11H,5-6,12H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyBAMULKXSJQWNFU-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.08
Rot. Bonds3

About 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 123215543) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound Name6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID123215543
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCNc1cc(N2CCOc3c(C)cc(-c4cnc5sc(N)nc5c4)cc3C2)ccn1
InChIInChI=1S/C22H22N6OS/c1-13-7-14(15-9-18-21(26-11-15)30-22(23)27-18)8-16-12-28(5-6-29-20(13)16)17-3-4-25-19(10-17)24-2/h3-4,7-11H,5-6,12H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyBAMULKXSJQWNFU-UHFFFAOYSA-N
XLogP4.08
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine with MolForge

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Related Compounds

1-{5-[2-(Morpholin-4-Yl)ethoxy]-6-(Pyridin-3-Yl)[1,3]thiazolo[5,4-B]pyridin-2-Yl}-3-Prop-2-En-1-Ylurea
CID 59352802
N-(1-(3-ethoxy-4-methoxybenzyl)piperidin-4-yl)thiazolo[5,4-b]pyridin-2-amine
CID 46882517
1-[6-[6-(2-Dimethylaminoethyloxy)-3-pyridyl]-5-(tetrahydrofuran-3-ylmethoxy)thiazolo[5,4-b]pyridin-2-yl]-3-ethyl-urea
CID 72713308
5-N-[(2-methoxyphenyl)methyl]-2-pyrazin-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145961748
1-[5-(2-Morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
CID 78225506
(2S)-1-N-[6-methyl-7-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596449
(2S)-1-N-[7-(2-methoxy-5-methylphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596541
(2S)-1-N-[7-(2-methoxy-5-propan-2-ylphenyl)-6-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596597
N-[(2-ethoxyphenyl)methyl]-1-{[1,3]thiazolo[5,4-b]pyridin-2-yl}piperidine-4-carboxamide
CID 20952078
N-[2-(4-Ethoxyphenyl)ethyl]-1-{[1,3]thiazolo[5,4-B]pyridin-2-YL}piperidine-4-carboxamide
CID 20952109
6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1,3-benzothiazol-2-amine
CID 49839482
N-[2-[4-[4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 53247696

Frequently Asked Questions

What is the IUPAC name of 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 123215543) is 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is CNc1cc(N2CCOc3c(C)cc(-c4cnc5sc(N)nc5c4)cc3C2)ccn1.
What is the InChIKey of 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is BAMULKXSJQWNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-13-7-14(15-9-18-21(26-11-15)30-22(23)27-18)8-16-12-28(5-6-29-20(13)16)17-3-4-25-19(10-17)24-2/h3-4,7-11H,5-6,12H2,1-2H3,(H2,23,27)(H,24,25).
What are the key properties of 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 418.53 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 123215543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).