N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide

C19H29N5O3S — CID 133136992

IUPACN,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide
SMILESCC1CCCN(c2ncc3c(n2)[C@@H]2CN(CC(=O)N(C)C)C[C@@H]2S(=O)(=O)C3)C1
InChIInChI=1S/C19H29N5O3S/c1-13-5-4-6-24(8-13)19-20-7-14-12-28(26,27)16-10-23(11-17(25)22(2)3)9-15(16)18(14)21-19/h7,13,15-16H,4-6,8-12H2,1-3H3/t13?,15-,16+/m1/s1
InChIKeySXATYYNHLCYEGM-CZVYVAOFSA-N
MW407.54 g/mol
LogP0.50
Rot. Bonds3

About N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide

N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide (PubChem CID 133136992) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide
PubChem CID133136992
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC NameN,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide
SMILESCC1CCCN(c2ncc3c(n2)[C@@H]2CN(CC(=O)N(C)C)C[C@@H]2S(=O)(=O)C3)C1
InChIInChI=1S/C19H29N5O3S/c1-13-5-4-6-24(8-13)19-20-7-14-12-28(26,27)16-10-23(11-17(25)22(2)3)9-15(16)18(14)21-19/h7,13,15-16H,4-6,8-12H2,1-3H3/t13?,15-,16+/m1/s1
InChIKeySXATYYNHLCYEGM-CZVYVAOFSA-N
XLogP0.50
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide with MolForge

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Related Compounds

3-methyl-1-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]butan-1-one
CID 133139518
(2R,6R)-4-[(3-methylphenyl)methyl]-12-(3-methylpiperidin-1-yl)-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene 7,7-dioxide
CID 134690434
2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone
CID 124794721
4-methyl-1-[(2S,6R)-12-morpholin-4-yl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pentan-1-one
CID 124823909
N,N-diethyl-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109262348
(4-methylpiperazin-1-yl)-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109302257
N-(3-methylbutyl)-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109263399
(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690528
[4-[2-[(3R)-3-methylpiperidin-1-yl]-5-methylsulfonylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 95798592
5-bromo-4-chloro-2-(3-methylpiperidin-1-yl)pyrimidine
CID 130053500
2-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 97453696
[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 46957859

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide (CID 133136992) is N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide is CC1CCCN(c2ncc3c(n2)[C@@H]2CN(CC(=O)N(C)C)C[C@@H]2S(=O)(=O)C3)C1.
What is the InChIKey of N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide?
The InChIKey is SXATYYNHLCYEGM-CZVYVAOFSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-13-5-4-6-24(8-13)19-20-7-14-12-28(26,27)16-10-23(11-17(25)22(2)3)9-15(16)18(14)21-19/h7,13,15-16H,4-6,8-12H2,1-3H3/t13?,15-,16+/m1/s1.
What are the key properties of N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide?
N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]acetamide is sourced from PubChem (CID 133136992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).