2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride

C19H27ClN2OS — CID 169057950

IUPAC2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride
SMILESCl.NC(=O)C1CCC2SC([C@@H]3CCCc4ccccc43)CCCN21
InChIInChI=1S/C19H26N2OS.ClH/c20-19(22)16-10-11-18-21(16)12-4-9-17(23-18)15-8-3-6-13-5-1-2-7-14(13)15;/h1-2,5,7,15-18H,3-4,6,8-12H2,(H2,20,22);1H/t15-,16?,17?,18?;/m1./s1
InChIKeyLWFRSCNOGXXGEM-VWVOKFJISA-N
MW366.96 g/mol
LogP3.70
Rot. Bonds2

About 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride

2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride (PubChem CID 169057950) has the molecular formula C19H27ClN2OS and a molecular weight of 366.96 g/mol. Its IUPAC name is 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride
PubChem CID169057950
Molecular FormulaC19H27ClN2OS
Molecular Weight366.96 g/mol
Exact Mass366.15
IUPAC Name2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride
SMILESCl.NC(=O)C1CCC2SC([C@@H]3CCCc4ccccc43)CCCN21
InChIInChI=1S/C19H26N2OS.ClH/c20-19(22)16-10-11-18-21(16)12-4-9-17(23-18)15-8-3-6-13-5-1-2-7-14(13)15;/h1-2,5,7,15-18H,3-4,6,8-12H2,(H2,20,22);1H/t15-,16?,17?,18?;/m1./s1
InChIKeyLWFRSCNOGXXGEM-VWVOKFJISA-N
XLogP3.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.96
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride with MolForge

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Related Compounds

1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134279503
1-(2,3-dihydro-1H-inden-1-yl)pyrrolidine-2-carboxamide
CID 175823470
2-amino-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 86813621
4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 175851865
3-(dimethylamino)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
CID 67205457
(2R)-4-anilino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-2-carboxamide
CID 54335655
(3S)-7-hydroxy-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 176723212
1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)pyrrolidine-2-carboxylic acid
CID 65056165
2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 140759820
(2S)-1-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]pyrrolidine-2-carboxamide
CID 124784992
(3-aminopiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119381033
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride?
The IUPAC name of 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride (CID 169057950) is 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride?
The canonical SMILES for 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride is Cl.NC(=O)C1CCC2SC([C@@H]3CCCc4ccccc43)CCCN21.
What is the InChIKey of 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride?
The InChIKey is LWFRSCNOGXXGEM-VWVOKFJISA-N. The full InChI is InChI=1S/C19H26N2OS.ClH/c20-19(22)16-10-11-18-21(16)12-4-9-17(23-18)15-8-3-6-13-5-1-2-7-14(13)15;/h1-2,5,7,15-18H,3-4,6,8-12H2,(H2,20,22);1H/t15-,16?,17?,18?;/m1./s1.
What are the key properties of 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride?
2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride has a molecular weight of 366.96 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,7,8,9,9a-octahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 169057950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).