1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol

C16H17N5O2S — CID 42654270

IUPAC1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol
SMILESCc1sc2nc(NCC(C)O)n3nc(-c4ccco4)nc3c2c1C
InChIInChI=1S/C16H17N5O2S/c1-8(22)7-17-16-19-15-12(9(2)10(3)24-15)14-18-13(20-21(14)16)11-5-4-6-23-11/h4-6,8,22H,7H2,1-3H3,(H,17,19)
InChIKeyRUZCZLQXGBMKLV-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.01
Rot. Bonds4

About 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol

1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol (PubChem CID 42654270) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol
PubChem CID42654270
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol
SMILESCc1sc2nc(NCC(C)O)n3nc(-c4ccco4)nc3c2c1C
InChIInChI=1S/C16H17N5O2S/c1-8(22)7-17-16-19-15-12(9(2)10(3)24-15)14-18-13(20-21(14)16)11-5-4-6-23-11/h4-6,8,22H,7H2,1-3H3,(H,17,19)
InChIKeyRUZCZLQXGBMKLV-UHFFFAOYSA-N
XLogP3.01
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol?
The IUPAC name of 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol (CID 42654270) is 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol is Cc1sc2nc(NCC(C)O)n3nc(-c4ccco4)nc3c2c1C.
What is the InChIKey of 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol?
The InChIKey is RUZCZLQXGBMKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-8(22)7-17-16-19-15-12(9(2)10(3)24-15)14-18-13(20-21(14)16)11-5-4-6-23-11/h4-6,8,22H,7H2,1-3H3,(H,17,19).
What are the key properties of 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol?
1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol has a molecular weight of 343.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(furan-2-yl)-11,12-dimethyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]amino]propan-2-ol is sourced from PubChem (CID 42654270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).