11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

C16H15ClN4OS — CID 89452242

IUPAC11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1Cl
InChIInChI=1S/C16H15ClN4OS/c1-8-11-13-14(23-16(11)19-9(2)12(8)17)15(20-21(13)3)18-7-10-5-4-6-22-10/h4-6H,7H2,1-3H3,(H,18,20)
InChIKeyQSHHLNMXSMWTEI-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.66
Rot. Bonds3

About 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 89452242) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

Compound Name11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
PubChem CID89452242
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
SMILESCc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1Cl
InChIInChI=1S/C16H15ClN4OS/c1-8-11-13-14(23-16(11)19-9(2)12(8)17)15(20-21(13)3)18-7-10-5-4-6-22-10/h4-6H,7H2,1-3H3,(H,18,20)
InChIKeyQSHHLNMXSMWTEI-UHFFFAOYSA-N
XLogP4.66
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol
CID 89452680
11-chloro-N-(cyclopropylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-10,12-dimethyl-N-(thiophen-2-ylmethyl)-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;11-chloro-N-(furan-2-ylmethyl)-10,12-dimethyl-7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine;N-(2,2-dimethylpropyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(1-methylpyrrolidin-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;3,10,12-trimethyl-N-(oxolan-3-yl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 160826788
N-(furan-2-ylmethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431893
ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 144555862
N-(furan-2-ylmethyl)-2-[(furan-2-ylmethylamino)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 2371805
6-bromo-2-chloro-N-(furan-2-ylmethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114373
2-chloro-4-N-(furan-2-ylmethyl)-6-methylpyrimidine-4,5-diamine
CID 7147199
N-benzyl-3,10-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 71516728
N-(furan-2-ylmethyl)-4,5-dimethyl-1,3-thiazol-2-amine
CID 9167847
N-(furan-2-ylmethyl)-4,7-dimethyl-1,3-benzothiazol-2-amine
CID 71300260
2-tert-butyl-4-N-(furan-2-ylmethyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80980628
3,10,12-trimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
CID 89452604

Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The IUPAC name of 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 89452242) is 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.
What is the SMILES notation for 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The canonical SMILES for 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is Cc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1Cl.
What is the InChIKey of 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
The InChIKey is QSHHLNMXSMWTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-8-11-13-14(23-16(11)19-9(2)12(8)17)15(20-21(13)3)18-7-10-5-4-6-22-10/h4-6H,7H2,1-3H3,(H,18,20).
What are the key properties of 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?
11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 346.84 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 89452242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).