N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine

C18H19N5OS — CID 25093436

IUPACN'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
SMILESCOc1cccc(-c2cc3nc(NCCN)c4ncc(C)n4c3s2)c1
InChIInChI=1S/C18H19N5OS/c1-11-10-21-17-16(20-7-6-19)22-14-9-15(25-18(14)23(11)17)12-4-3-5-13(8-12)24-2/h3-5,8-10H,6-7,19H2,1-2H3,(H,20,22)
InChIKeyHWIDIXYYYBFSPD-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.30
Rot. Bonds5

About N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine

N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine (PubChem CID 25093436) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
PubChem CID25093436
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC NameN'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
SMILESCOc1cccc(-c2cc3nc(NCCN)c4ncc(C)n4c3s2)c1
InChIInChI=1S/C18H19N5OS/c1-11-10-21-17-16(20-7-6-19)22-14-9-15(25-18(14)23(11)17)12-4-3-5-13(8-12)24-2/h3-5,8-10H,6-7,19H2,1-2H3,(H,20,22)
InChIKeyHWIDIXYYYBFSPD-UHFFFAOYSA-N
XLogP3.30
TPSA77.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine (CID 25093436) is N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine is COc1cccc(-c2cc3nc(NCCN)c4ncc(C)n4c3s2)c1.
What is the InChIKey of N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The InChIKey is HWIDIXYYYBFSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-11-10-21-17-16(20-7-6-19)22-14-9-15(25-18(14)23(11)17)12-4-3-5-13(8-12)24-2/h3-5,8-10H,6-7,19H2,1-2H3,(H,20,22).
What are the key properties of N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine has a molecular weight of 353.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine is sourced from PubChem (CID 25093436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).