2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide

C20H25N5O4S — CID 134690439

IUPAC2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1[C@@H]2CCN(c3ncccn3)CC[C@@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C20H25N5O4S/c1-23(2)19(26)14-25-15-8-12-24(20-21-10-5-11-22-20)13-9-16(15)29-17-6-3-4-7-18(17)30(25,27)28/h3-7,10-11,15-16H,8-9,12-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyHHOFHCVSWCJPAE-CVEARBPZSA-N
MW431.52 g/mol
LogP0.99
Rot. Bonds3

About 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide

2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide (PubChem CID 134690439) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide
PubChem CID134690439
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1[C@@H]2CCN(c3ncccn3)CC[C@@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C20H25N5O4S/c1-23(2)19(26)14-25-15-8-12-24(20-21-10-5-11-22-20)13-9-16(15)29-17-6-3-4-7-18(17)30(25,27)28/h3-7,10-11,15-16H,8-9,12-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyHHOFHCVSWCJPAE-CVEARBPZSA-N
XLogP0.99
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,11R)-14-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide
CID 124802121
[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-pyrazin-2-ylmethanone
CID 124810427
(1S,11S)-10-(cyclopropylmethyl)-14-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 155838388
(1R,11R)-10-(3-methylbutyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124825842
methyl 2-[(1R,11R)-10-(3-methylbutyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]acetate
CID 124825977
[(1R,11R)-10-[2-(dimethylamino)ethyl]-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 133144280
[(1S,11R)-10-(2-methylpropyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-(1H-pyrrol-2-yl)methanone
CID 134690500
(1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155869161
(1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 171673058
[(1S,11R)-10-(3-methylbutyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-[(2R)-oxolan-2-yl]methanone
CID 125233715
N-phenyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 90349890
2-[[N'-benzyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039108

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide (CID 134690439) is 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1[C@@H]2CCN(c3ncccn3)CC[C@@H]2Oc2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide?
The InChIKey is HHOFHCVSWCJPAE-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-23(2)19(26)14-25-15-8-12-24(20-21-10-5-11-22-20)13-9-16(15)29-17-6-3-4-7-18(17)30(25,27)28/h3-7,10-11,15-16H,8-9,12-14H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide?
2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide has a molecular weight of 431.52 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,11R)-9,9-dioxo-14-pyrimidin-2-yl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 134690439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).