N-[3-[(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)amino]propyl]formamide

C15H17N5OS — CID 110432223

IUPACN-[3-[(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)amino]propyl]formamide
SMILESCc1cc(C)c2c(n1)sc1c(NCCCNC=O)ncnc12
InChIInChI=1S/C15H17N5OS/c1-9-6-10(2)20-15-11(9)12-13(22-15)14(19-7-18-12)17-5-3-4-16-8-21/h6-8H,3-5H2,1-2H3,(H,16,21)(H,17,18,19)
InChIKeyPUVOTGXZVKXIFY-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.40
Rot. Bonds6

About N-[3-[(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)amino]propyl]formamide

N-[3-[(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)amino]propyl]formamide (PubChem CID 110432223) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[3-[(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)amino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[(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)amino]propyl]formamide
PubChem CID110432223
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC NameN-[3-[(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)amino]propyl]formamide
SMILESCc1cc(C)c2c(n1)sc1c(NCCCNC=O)ncnc12
InChIInChI=1S/C15H17N5OS/c1-9-6-10(2)20-15-11(9)12-13(22-15)14(19-7-18-12)17-5-3-4-16-8-21/h6-8H,3-5H2,1-2H3,(H,16,21)(H,17,18,19)
InChIKeyPUVOTGXZVKXIFY-UHFFFAOYSA-N
XLogP2.40
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(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)amino]propyl]formamide with MolForge

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Related Compounds

5-[(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)amino]pentan-1-ol
CID 110432218
2-[(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)amino]butan-1-ol
CID 110432224
3-[(11,12-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]propan-1-ol
CID 42568813
1-[3-[(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)amino]phenyl]ethanone
CID 110435071
2-[(13-methyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]ethanol
CID 53370540
11,13-dimethyl-6-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433811
N-(2-methoxyethyl)-13-methyl-11-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 53369107
2-[(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)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 2816093
N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-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-amine
CID 155806660
4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]butan-1-ol
CID 106842572
5-(2-chloroethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 15135816
N-(3-ethoxypropyl)-7-propyl-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-amine
CID 2002203

Frequently Asked Questions

What is the IUPAC name of N-[3-[(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)amino]propyl]formamide?
The IUPAC name of N-[3-[(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)amino]propyl]formamide (CID 110432223) is N-[3-[(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)amino]propyl]formamide.
What is the SMILES notation for N-[3-[(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)amino]propyl]formamide?
The canonical SMILES for N-[3-[(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)amino]propyl]formamide is Cc1cc(C)c2c(n1)sc1c(NCCCNC=O)ncnc12.
What is the InChIKey of N-[3-[(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)amino]propyl]formamide?
The InChIKey is PUVOTGXZVKXIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-9-6-10(2)20-15-11(9)12-13(22-15)14(19-7-18-12)17-5-3-4-16-8-21/h6-8H,3-5H2,1-2H3,(H,16,21)(H,17,18,19).
What are the key properties of N-[3-[(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)amino]propyl]formamide?
N-[3-[(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)amino]propyl]formamide has a molecular weight of 315.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(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)amino]propyl]formamide is sourced from PubChem (CID 110432223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).