N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine

C19H24N4OS — CID 2921491

IUPACN-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
SMILESCCC(C)Nc1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C19H24N4OS/c1-6-10(2)20-17-16-15(21-11(3)22-17)13-7-12-9-24-19(4,5)8-14(12)23-18(13)25-16/h7,10H,6,8-9H2,1-5H3,(H,20,21,22)
InChIKeyKYFVXGOIDFBNJW-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.61
Rot. Bonds3

About N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine

N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine (PubChem CID 2921491) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine.

Molecular Properties

Compound NameN-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
PubChem CID2921491
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC NameN-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
SMILESCCC(C)Nc1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C19H24N4OS/c1-6-10(2)20-17-16-15(21-11(3)22-17)13-7-12-9-24-19(4,5)8-14(12)23-18(13)25-16/h7,10H,6,8-9H2,1-5H3,(H,20,21,22)
InChIKeyKYFVXGOIDFBNJW-UHFFFAOYSA-N
XLogP4.61
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
The IUPAC name of N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine (CID 2921491) is N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine.
What is the SMILES notation for N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
The canonical SMILES for N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine is CCC(C)Nc1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
The InChIKey is KYFVXGOIDFBNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-6-10(2)20-17-16-15(21-11(3)22-17)13-7-12-9-24-19(4,5)8-14(12)23-18(13)25-16/h7,10H,6,8-9H2,1-5H3,(H,20,21,22).
What are the key properties of N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine has a molecular weight of 356.50 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine is sourced from PubChem (CID 2921491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).