2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide

C16H17N7OS2 — CID 3957436

IUPAC2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
SMILESCc1nc2c3c4c(sc3n3c(SCC(N)=O)nnc3n2n1)CCC(C)C4
InChIInChI=1S/C16H17N7OS2/c1-7-3-4-10-9(5-7)12-13-18-8(2)21-23(13)15-19-20-16(25-6-11(17)24)22(15)14(12)26-10/h7H,3-6H2,1-2H3,(H2,17,24)
InChIKeyNWDUCOJNACFHGI-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.00
Rot. Bonds3

About 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide

2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide (PubChem CID 3957436) has the molecular formula C16H17N7OS2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
PubChem CID3957436
Molecular FormulaC16H17N7OS2
Molecular Weight387.49 g/mol
Exact Mass387.09
IUPAC Name2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
SMILESCc1nc2c3c4c(sc3n3c(SCC(N)=O)nnc3n2n1)CCC(C)C4
InChIInChI=1S/C16H17N7OS2/c1-7-3-4-10-9(5-7)12-13-18-8(2)21-23(13)15-19-20-16(25-6-11(17)24)22(15)14(12)26-10/h7H,3-6H2,1-2H3,(H2,17,24)
InChIKeyNWDUCOJNACFHGI-UHFFFAOYSA-N
XLogP2.00
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide (CID 3957436) is 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide is Cc1nc2c3c4c(sc3n3c(SCC(N)=O)nnc3n2n1)CCC(C)C4.
What is the InChIKey of 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
The InChIKey is NWDUCOJNACFHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7OS2/c1-7-3-4-10-9(5-7)12-13-18-8(2)21-23(13)15-19-20-16(25-6-11(17)24)22(15)14(12)26-10/h7H,3-6H2,1-2H3,(H2,17,24).
What are the key properties of 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide?
2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide has a molecular weight of 387.49 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9,15-dimethyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3957436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).