2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide

C17H18N4OS2 — CID 2007999

IUPAC2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide
SMILESCC(C)c1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCC2
InChIInChI=1S/C17H18N4OS2/c1-8(2)13-10-5-3-4-9(10)12-14-15(24-16(12)21-13)17(20-7-19-14)23-6-11(18)22/h7-8H,3-6H2,1-2H3,(H2,18,22)
InChIKeyFRWSBEHAJMAXNB-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.43
Rot. Bonds4

About 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide

2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide (PubChem CID 2007999) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide
PubChem CID2007999
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide
SMILESCC(C)c1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCC2
InChIInChI=1S/C17H18N4OS2/c1-8(2)13-10-5-3-4-9(10)12-14-15(24-16(12)21-13)17(20-7-19-14)23-6-11(18)22/h7-8H,3-6H2,1-2H3,(H2,18,22)
InChIKeyFRWSBEHAJMAXNB-UHFFFAOYSA-N
XLogP3.43
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide with MolForge

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Related Compounds

7,8,9-Trimethylpyrido[2,3]thieno[2,4-d]pyrimidin-4-amine
CID 702319
8-Methyl-11-thia-9,14,16-triazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine
CID 13331515
12-Ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
CID 25190900
7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 695484
11,13-Dimethyl-12-(prop-2-en-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
CID 11448608
9-Methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-amine
CID 25190901
7-Methyl-10-thia-8,13,15-triazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11(16),12,14-hexaen-12-amine
CID 25190902
16-Methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.0^{2,7}.0^{11,15}]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-6-amine
CID 25190903
12-Benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190904
2-(4-Isobutyl-2,3-dihydro-1H-6-thia-5,8,10-triaza-cyclopenta[c]fluoren-7-ylsulfanyl)-acetamide
CID 1864418
Cyclopropyl-[4-(11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-1-yl]methanone
CID 141760847
[4-(11,13-Dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-1-yl]-(1-methylcyclopropyl)methanone
CID 141760851

Frequently Asked Questions

What is the IUPAC name of 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide (CID 2007999) is 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide is CC(C)c1nc2sc3c(SCC(N)=O)ncnc3c2c2c1CCC2.
What is the InChIKey of 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide?
The InChIKey is FRWSBEHAJMAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-8(2)13-10-5-3-4-9(10)12-14-15(24-16(12)21-13)17(20-7-19-14)23-6-11(18)22/h7-8H,3-6H2,1-2H3,(H2,18,22).
What are the key properties of 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide?
2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide has a molecular weight of 358.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetamide is sourced from PubChem (CID 2007999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).