N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide

C21H29N3O4S2 — CID 112795236

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
SMILESCCCCN(C(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29N3O4S2/c1-2-3-10-24(15-9-11-30(27,28)13-15)18(25)12-23-14-22-20-19(21(23)26)16-7-5-4-6-8-17(16)29-20/h14-15H,2-13H2,1H3
InChIKeyMOWIIYKYKBDJQQ-UHFFFAOYSA-N
MW451.61 g/mol
LogP2.54
Rot. Bonds6

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide (PubChem CID 112795236) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
PubChem CID112795236
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
SMILESCCCCN(C(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29N3O4S2/c1-2-3-10-24(15-9-11-30(27,28)13-15)18(25)12-23-14-22-20-19(21(23)26)16-7-5-4-6-8-17(16)29-20/h14-15H,2-13H2,1H3
InChIKeyMOWIIYKYKBDJQQ-UHFFFAOYSA-N
XLogP2.54
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide with MolForge

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Related Compounds

N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7703244
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 8576839
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 84993885
N-cyclopropyl-N-methyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 47499287
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573508
N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 30833565
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3991950
hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 2076399
N-cyclohexyl-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 51264938
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7629893
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18776313

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide (CID 112795236) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide is CCCCN(C(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide?
The InChIKey is MOWIIYKYKBDJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-2-3-10-24(15-9-11-30(27,28)13-15)18(25)12-23-14-22-20-19(21(23)26)16-7-5-4-6-8-17(16)29-20/h14-15H,2-13H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide has a molecular weight of 451.61 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide is sourced from PubChem (CID 112795236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).