(2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide

C17H20N2O3S — CID 7343419

IUPAC(2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C17H20N2O3S/c1-11(2)10-18-17(20)12(3)19-14-8-4-6-13-7-5-9-15(16(13)14)23(19,21)22/h4-9,11-12H,10H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyYWJALKAHTXCALB-LBPRGKRZSA-N
MW332.43 g/mol
LogP2.51
Rot. Bonds4

About (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide

(2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide (PubChem CID 7343419) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide
PubChem CID7343419
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C17H20N2O3S/c1-11(2)10-18-17(20)12(3)19-14-8-4-6-13-7-5-9-15(16(13)14)23(19,21)22/h4-9,11-12H,10H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyYWJALKAHTXCALB-LBPRGKRZSA-N
XLogP2.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide with MolForge

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Related Compounds

(2S)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylpropanamide
CID 1266907
(2S)-N-[(2S)-butan-2-yl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 961781
(2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7263217
(2S)-N-cyclohexyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 1289640
(2R)-N-(3-acetamidophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 7423672
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methoxyphenyl)propanamide
CID 2962861
N-(2,4-difluorophenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
CID 18096901
(2R)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-methoxyphenyl)propanamide
CID 31521272
3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 22868672
2-[benzyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132731411
(2R)-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513268
2-[(4-chlorophenyl)methyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132739849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide (CID 7343419) is (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide?
The InChIKey is YWJALKAHTXCALB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(2)10-18-17(20)12(3)19-14-8-4-6-13-7-5-9-15(16(13)14)23(19,21)22/h4-9,11-12H,10H2,1-3H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide?
(2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide has a molecular weight of 332.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 7343419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).