(4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

C19H21N3O3S — CID 71715615

IUPAC(4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCN(C)[C@H]1COc2ccc(C#CC(C)(C)O)cc2-c2nc(C(N)=O)sc21
InChIInChI=1S/C19H21N3O3S/c1-19(2,24)8-7-11-5-6-14-12(9-11)15-16(13(10-25-14)22(3)4)26-18(21-15)17(20)23/h5-6,9,13,24H,10H2,1-4H3,(H2,20,23)/t13-/m0/s1
InChIKeyOEJAFJGBRHBOQJ-ZDUSSCGKSA-N
MW371.46 g/mol
LogP2.03
Rot. Bonds2

About (4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

(4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 71715615) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
PubChem CID71715615
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCN(C)[C@H]1COc2ccc(C#CC(C)(C)O)cc2-c2nc(C(N)=O)sc21
InChIInChI=1S/C19H21N3O3S/c1-19(2,24)8-7-11-5-6-14-12(9-11)15-16(13(10-25-14)22(3)4)26-18(21-15)17(20)23/h5-6,9,13,24H,10H2,1-4H3,(H2,20,23)/t13-/m0/s1
InChIKeyOEJAFJGBRHBOQJ-ZDUSSCGKSA-N
XLogP2.03
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-(3-Hydroxy-3-methyl-but-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d]thiazole-2-carboxamide
CID 71714695
4-Hydroxy-9-(3-hydroxy-3-methyl-but-1-ynyl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene-2-carboxylic acid amide
CID 71714717
4,4-Difluoro-9-(3-hydroxy-3-methyl-but-1-ynyl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene-2-carboxylic acid amide
CID 71714731
(+/-)-9-((3-Hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)-4,5-dihydrobenzo[2,3]oxepino[4,5-d]thiazole-2-carboxamide
CID 71666344
8-Fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d]thiazole-2-carboxamide
CID 71715047
(+/-)-8-Fluoro-9-((3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)-4,5-dihydrobenzo[2,3]oxepino[4,5-d]thiazole-2-carboxamide
CID 86693198
9-((R)-3-hydroxy-3-(pyridin-2-yl)but-1-yn-1-yl)-4-methyl-4,5-dihydrobenzo[2,3]oxepino[4,5-d]thiazole-2-carboxamide
CID 86693550
4,8-difluoro-9-(((R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)-4,5-dihydrobenzo[2,3]oxepino[4,5-d]thiazole-2-carboxamide
CID 86693554
(4R)-4-(hydroxymethyl)-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 89754441
(4S)-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 89754461
(4S)-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-(methoxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 89754473
(4S)-4-(fluoromethyl)-4-hydroxy-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 89754480

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of (4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (CID 71715615) is (4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for (4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for (4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is CN(C)[C@H]1COc2ccc(C#CC(C)(C)O)cc2-c2nc(C(N)=O)sc21.
What is the InChIKey of (4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is OEJAFJGBRHBOQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-19(2,24)8-7-11-5-6-14-12(9-11)15-16(13(10-25-14)22(3)4)26-18(21-15)17(20)23/h5-6,9,13,24H,10H2,1-4H3,(H2,20,23)/t13-/m0/s1.
What are the key properties of (4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
(4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 71715615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).