N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine

C17H21N5OS — CID 3142714

IUPACN-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine
SMILESCCC(C)Nc1nnnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C17H21N5OS/c1-5-9(2)18-15-14-13(20-22-21-15)11-6-10-8-23-17(3,4)7-12(10)19-16(11)24-14/h6,9H,5,7-8H2,1-4H3,(H,18,20,21)
InChIKeyPWNZXZATVJIHHA-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.70
Rot. Bonds3

About N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine

N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine (PubChem CID 3142714) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine.

Molecular Properties

Compound NameN-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine
PubChem CID3142714
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine
SMILESCCC(C)Nc1nnnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C17H21N5OS/c1-5-9(2)18-15-14-13(20-22-21-15)11-6-10-8-23-17(3,4)7-12(10)19-16(11)24-14/h6,9H,5,7-8H2,1-4H3,(H,18,20,21)
InChIKeyPWNZXZATVJIHHA-UHFFFAOYSA-N
XLogP3.70
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine?
The IUPAC name of N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine (CID 3142714) is N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine.
What is the SMILES notation for N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine?
The canonical SMILES for N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine is CCC(C)Nc1nnnc2c1sc1nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine?
The InChIKey is PWNZXZATVJIHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-5-9(2)18-15-14-13(20-22-21-15)11-6-10-8-23-17(3,4)7-12(10)19-16(11)24-14/h6,9H,5,7-8H2,1-4H3,(H,18,20,21).
What are the key properties of N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine?
N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine has a molecular weight of 343.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5,5-dimethyl-6-oxa-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine is sourced from PubChem (CID 3142714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).