4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione

C21H27N5O2S — CID 24905347

IUPAC4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione
SMILESCc1cc(C)c2cc1C(=O)NCCCCCNC(=O)CCSc1cc-2nc(N)n1
InChIInChI=1S/C21H27N5O2S/c1-13-10-14(2)16-11-15(13)17-12-19(26-21(22)25-17)29-9-6-18(27)23-7-4-3-5-8-24-20(16)28/h10-12H,3-9H2,1-2H3,(H,23,27)(H,24,28)(H2,22,25,26)
InChIKeyDNNLUHZMPFRCHW-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.85
Rot. Bonds

About 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione

4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione (PubChem CID 24905347) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione.

Molecular Properties

Compound Name4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione
PubChem CID24905347
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione
SMILESCc1cc(C)c2cc1C(=O)NCCCCCNC(=O)CCSc1cc-2nc(N)n1
InChIInChI=1S/C21H27N5O2S/c1-13-10-14(2)16-11-15(13)17-12-19(26-21(22)25-17)29-9-6-18(27)23-7-4-3-5-8-24-20(16)28/h10-12H,3-9H2,1-2H3,(H,23,27)(H,24,28)(H2,22,25,26)
InChIKeyDNNLUHZMPFRCHW-UHFFFAOYSA-N
XLogP2.85
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione 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

4-Amino-18,20-Dimethyl-7-Thia-3,5,11,15-Tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-Hexaene-10,16-Dione
CID 49784851
Thieno[2,3-d]pyrimidine, 21c
CID 11290334
Thieno[2,3-d]pyrimidine, 21d
CID 11484509
4-Amino-18,20-dimethyl-7-thia-3,5,12,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione
CID 25176817
4-Amino-19,21-dimethyl-7-thia-3,5,11,16-tetrazatricyclo[16.3.1.12,6]tricosa-1(22),2(23),3,5,18,20-hexaene-10,17-dione
CID 25176819
4-Amino-18,20-dimethyl-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione
CID 25177087
4-Amino-18,20-dimethyl-10-oxa-7-thia-3,5,12,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione
CID 25177395
4-Amino-18,20-dimethyl-12-oxa-7-thia-3,5,10,15-tetrazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-11,16-dione
CID 57390170
N-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylmethyl]benzamide
CID 2392581
N-[[(6-methyl-4-pyrimidinyl)thio]methyl]benzamide
CID 871711
N-[2,2,2-trichloro-1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylethyl]benzamide
CID 4096605
N,N-dimethyl-4-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzamide
CID 3234409

Frequently Asked Questions

What is the IUPAC name of 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione?
The IUPAC name of 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione (CID 24905347) is 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione.
What is the SMILES notation for 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione?
The canonical SMILES for 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione is Cc1cc(C)c2cc1C(=O)NCCCCCNC(=O)CCSc1cc-2nc(N)n1.
What is the InChIKey of 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione?
The InChIKey is DNNLUHZMPFRCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-13-10-14(2)16-11-15(13)17-12-19(26-21(22)25-17)29-9-6-18(27)23-7-4-3-5-8-24-20(16)28/h10-12H,3-9H2,1-2H3,(H,23,27)(H,24,28)(H2,22,25,26).
What are the key properties of 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione?
4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione has a molecular weight of 413.55 g/mol, XLogP of 2.85, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-20,22-dimethyl-7-thia-3,5,11,17-tetrazatricyclo[17.3.1.12,6]tetracosa-1(23),2(24),3,5,19,21-hexaene-10,18-dione is sourced from PubChem (CID 24905347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).