N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide

C24H24N4OS2 — CID 1386635

IUPACN-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide
SMILESCCCc1nc2sc3c(SCC(=O)Nc4ccccc4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C24H24N4OS2/c1-2-8-18-16-11-6-7-12-17(16)20-21-22(31-23(20)28-18)24(26-14-25-21)30-13-19(29)27-15-9-4-3-5-10-15/h3-5,9-10,14H,2,6-8,11-13H2,1H3,(H,27,29)
InChIKeyQIPWPTGTTWUCAM-UHFFFAOYSA-N
MW448.62 g/mol
LogP5.80
Rot. Bonds6

About N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide

N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide (PubChem CID 1386635) has the molecular formula C24H24N4OS2 and a molecular weight of 448.62 g/mol. Its IUPAC name is N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide
PubChem CID1386635
Molecular FormulaC24H24N4OS2
Molecular Weight448.62 g/mol
Exact Mass448.14
IUPAC NameN-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide
SMILESCCCc1nc2sc3c(SCC(=O)Nc4ccccc4)ncnc3c2c2c1CCCC2
InChIInChI=1S/C24H24N4OS2/c1-2-8-18-16-11-6-7-12-17(16)20-21-22(31-23(20)28-18)24(26-14-25-21)30-13-19(29)27-15-9-4-3-5-10-15/h3-5,9-10,14H,2,6-8,11-13H2,1H3,(H,27,29)
InChIKeyQIPWPTGTTWUCAM-UHFFFAOYSA-N
XLogP5.80
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide with MolForge

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Related Compounds

13-benzylsulfanyl-8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 3664227
2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 1385345
2-[(7-phenyl-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]-N-pyridin-2-ylacetamide
CID 1385486
13-[(2,6-dichlorophenyl)methylsulfanyl]-8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 3831785
8-ethyl-13-methylsulfanyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 916400
(2S)-3-[(7-butyl-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]propane-1,2-diol
CID 7582193
(2S)-1-morpholin-4-yl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]propan-1-one
CID 1389763
2-[[8-(2-methylpropyl)-11-thia-9,14,15,17,19-pentazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-16-yl]sulfanyl]-N-phenylacetamide
CID 4904377
2-[(4,4-dimethyl-8-propyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 4267544
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]acetic acid
CID 2010879
N-methyl-2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]-N-phenylacetamide
CID 1426857
N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3197490

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide?
The IUPAC name of N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide (CID 1386635) is N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide.
What is the SMILES notation for N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide?
The canonical SMILES for N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide is CCCc1nc2sc3c(SCC(=O)Nc4ccccc4)ncnc3c2c2c1CCCC2.
What is the InChIKey of N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide?
The InChIKey is QIPWPTGTTWUCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS2/c1-2-8-18-16-11-6-7-12-17(16)20-21-22(31-23(20)28-18)24(26-14-25-21)30-13-19(29)27-15-9-4-3-5-10-15/h3-5,9-10,14H,2,6-8,11-13H2,1H3,(H,27,29).
What are the key properties of N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide?
N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide has a molecular weight of 448.62 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(8-propyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetamide is sourced from PubChem (CID 1386635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).