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

C20H25N5O2S — CID 25176819

IUPAC4-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
SMILESCc1cc(C)c2cc1C(=O)NCCCCNC(=O)CCSc1cc-2nc(N)n1
InChIInChI=1S/C20H25N5O2S/c1-12-9-13(2)15-10-14(12)16-11-18(25-20(21)24-16)28-8-5-17(26)22-6-3-4-7-23-19(15)27/h9-11H,3-8H2,1-2H3,(H,22,26)(H,23,27)(H2,21,24,25)
InChIKeyNZXRBMGZTMJGCP-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.46
Rot. Bonds

About 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

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 (PubChem CID 25176819) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID25176819
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name4-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
SMILESCc1cc(C)c2cc1C(=O)NCCCCNC(=O)CCSc1cc-2nc(N)n1
InChIInChI=1S/C20H25N5O2S/c1-12-9-13(2)15-10-14(12)16-11-18(25-20(21)24-16)28-8-5-17(26)22-6-3-4-7-23-19(15)27/h9-11H,3-8H2,1-2H3,(H,22,26)(H,23,27)(H2,21,24,25)
InChIKeyNZXRBMGZTMJGCP-UHFFFAOYSA-N
XLogP2.46
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-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
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-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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2cc1C(=O)NCCCCNC(=O)CCSc1cc-2nc(N)n1.
What is the InChIKey of 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?
The InChIKey is NZXRBMGZTMJGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-12-9-13(2)15-10-14(12)16-11-18(25-20(21)24-16)28-8-5-17(26)22-6-3-4-7-23-19(15)27/h9-11H,3-8H2,1-2H3,(H,22,26)(H,23,27)(H2,21,24,25).
What are the key properties of 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?
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 has a molecular weight of 399.52 g/mol, XLogP of 2.46, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25176819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).