N-[(5-chlorofuran-2-yl)methyl]-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

C16H15ClN4OS — CID 89452540

IUPACN-[(5-chlorofuran-2-yl)methyl]-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
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(Cl)o3)nn(C)c12
InChIInChI=1S/C16H15ClN4OS/c1-8-6-9(2)19-16-12(8)13-14(23-16)15(20-21(13)3)18-7-10-4-5-11(17)22-10/h4-6H,7H2,1-3H3,(H,18,20)
InChIKeyIPMNPRBEKAVCQI-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.66
Rot. Bonds3

About N-[(5-chlorofuran-2-yl)methyl]-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

N-[(5-chlorofuran-2-yl)methyl]-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 (PubChem CID 89452540) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is N-[(5-chlorofuran-2-yl)methyl]-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.

Molecular Properties

Compound NameN-[(5-chlorofuran-2-yl)methyl]-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
PubChem CID89452540
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC NameN-[(5-chlorofuran-2-yl)methyl]-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
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(Cl)o3)nn(C)c12
InChIInChI=1S/C16H15ClN4OS/c1-8-6-9(2)19-16-12(8)13-14(23-16)15(20-21(13)3)18-7-10-4-5-11(17)22-10/h4-6H,7H2,1-3H3,(H,18,20)
InChIKeyIPMNPRBEKAVCQI-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 N-[(5-chlorofuran-2-yl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-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?
The IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-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 (CID 89452540) is N-[(5-chlorofuran-2-yl)methyl]-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.
What is the SMILES notation for N-[(5-chlorofuran-2-yl)methyl]-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?
The canonical SMILES for N-[(5-chlorofuran-2-yl)methyl]-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 is Cc1cc(C)c2c(n1)sc1c(NCc3ccc(Cl)o3)nn(C)c12.
What is the InChIKey of N-[(5-chlorofuran-2-yl)methyl]-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?
The InChIKey is IPMNPRBEKAVCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-8-6-9(2)19-16-12(8)13-14(23-16)15(20-21(13)3)18-7-10-4-5-11(17)22-10/h4-6H,7H2,1-3H3,(H,18,20).
What are the key properties of N-[(5-chlorofuran-2-yl)methyl]-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?
N-[(5-chlorofuran-2-yl)methyl]-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 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 N-[(5-chlorofuran-2-yl)methyl]-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 is sourced from PubChem (CID 89452540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).