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

C20H19N3O2S — CID 95121810

IUPAC(8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESNc1nc2c(s1)[C@H](c1ccccc1OCc1ccccc1)CC(=O)NC2
InChIInChI=1S/C20H19N3O2S/c21-20-23-16-11-22-18(24)10-15(19(16)26-20)14-8-4-5-9-17(14)25-12-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H2,21,23)(H,22,24)/t15-/m0/s1
InChIKeyYUPLYTFVJSIUDP-HNNXBMFYSA-N
MW365.46 g/mol
LogP3.46
Rot. Bonds4

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

(8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (PubChem CID 95121810) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.

Molecular Properties

Compound Name(8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
PubChem CID95121810
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name(8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESNc1nc2c(s1)[C@H](c1ccccc1OCc1ccccc1)CC(=O)NC2
InChIInChI=1S/C20H19N3O2S/c21-20-23-16-11-22-18(24)10-15(19(16)26-20)14-8-4-5-9-17(14)25-12-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H2,21,23)(H,22,24)/t15-/m0/s1
InChIKeyYUPLYTFVJSIUDP-HNNXBMFYSA-N
XLogP3.46
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(8R)-2-amino-8-dibenzofuran-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95123446
(7R)-2-amino-7-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42556477
(7S)-7-[2-[(4-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42558770
(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
(7S)-7-[2-[(3-fluorophenyl)methoxy]phenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 52901833
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
(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
(7R)-2-amino-7-(2-cyclopentyloxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51721654
(7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 52899399
4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 16766746

Frequently Asked Questions

What is the IUPAC name of (8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The IUPAC name of (8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (CID 95121810) is (8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.
What is the SMILES notation for (8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The canonical SMILES for (8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is Nc1nc2c(s1)[C@H](c1ccccc1OCc1ccccc1)CC(=O)NC2.
What is the InChIKey of (8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The InChIKey is YUPLYTFVJSIUDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c21-20-23-16-11-22-18(24)10-15(19(16)26-20)14-8-4-5-9-17(14)25-12-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H2,21,23)(H,22,24)/t15-/m0/s1.
What are the key properties of (8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
(8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one has a molecular weight of 365.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is sourced from PubChem (CID 95121810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).