N'-[4-(2-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 25093435

IUPACN'-[4-(2-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
SMILESCOc1ccccc1-c1cc2nc(NCCN)c3ncc(C)n3c2s1
InChIInChI=1S/C18H19N5OS/c1-11-10-21-17-16(20-8-7-19)22-13-9-15(25-18(13)23(11)17)12-5-3-4-6-14(12)24-2/h3-6,9-10H,7-8,19H2,1-2H3,(H,20,22)
InChIKeyRLCPBKCEKJBRTQ-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.30
Rot. Bonds5

About N'-[4-(2-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-(2-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 25093435) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is N'-[4-(2-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-(2-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 CID25093435
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC NameN'-[4-(2-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
SMILESCOc1ccccc1-c1cc2nc(NCCN)c3ncc(C)n3c2s1
InChIInChI=1S/C18H19N5OS/c1-11-10-21-17-16(20-8-7-19)22-13-9-15(25-18(13)23(11)17)12-5-3-4-6-14(12)24-2/h3-6,9-10H,7-8,19H2,1-2H3,(H,20,22)
InChIKeyRLCPBKCEKJBRTQ-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-(2-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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Related Compounds

JK184
CID 1069686
5-[4-Cyclobutyl-1-[3-[4-(piperidin-4-ylmethoxy)phenyl]propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 132138862
5-[4-Ethyl-1-[3-[4-(piperidin-4-ylmethoxy)phenyl]propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 132138947
5-[4-Cyclobutyl-1-[3-(4-piperidin-4-yloxyphenyl)propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 132138994
4-Methyl-5-[1-[3-(4-piperidin-4-yloxyphenyl)propyl]-4-propylimidazol-2-yl]thieno[3,2-b]pyrrole
CID 132139001
5-[4-Ethyl-1-[3-(4-piperidin-4-yloxyphenyl)propyl]imidazol-2-yl]-4-methylthieno[3,2-b]pyrrole
CID 132139066
4-Methyl-5-[1-[3-[4-(piperidin-4-ylmethoxy)phenyl]propyl]-4-propylimidazol-2-yl]thieno[3,2-b]pyrrole
CID 132143754
(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(2-methyl-1,3-thiazol-5-yl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 167047234
N-(2-aminoethyl)-4-(furan-3-yl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093428
N-(2-aminoethyl)-4-(3-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093436
N-(2-aminoethyl)-4-(4-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093437
(2-{8-[(2-Aminoethyl)amino]-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl}phenyl)methanol
CID 25093438

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-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-(2-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 25093435) is N'-[4-(2-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-(2-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-(2-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 COc1ccccc1-c1cc2nc(NCCN)c3ncc(C)n3c2s1.
What is the InChIKey of N'-[4-(2-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 RLCPBKCEKJBRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-11-10-21-17-16(20-8-7-19)22-13-9-15(25-18(13)23(11)17)12-5-3-4-6-14(12)24-2/h3-6,9-10H,7-8,19H2,1-2H3,(H,20,22).
What are the key properties of N'-[4-(2-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-(2-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-(2-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 25093435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).