4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C20H29N5S — CID 176791406

IUPAC4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(C)C)CC4)sc3c2[nH]1
InChIInChI=1S/C20H29N5S/c1-4-5-6-16-23-17-18(24-16)20(21)22-14-11-15(26-19(14)17)13-7-9-25(10-8-13)12(2)3/h11-13H,4-10H2,1-3H3,(H2,21,22)(H,23,24)
InChIKeyVSDVEUHRLYUYBC-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.69
Rot. Bonds5

About 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 176791406) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID176791406
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(C)C)CC4)sc3c2[nH]1
InChIInChI=1S/C20H29N5S/c1-4-5-6-16-23-17-18(24-16)20(21)22-14-11-15(26-19(14)17)13-7-9-25(10-8-13)12(2)3/h11-13H,4-10H2,1-3H3,(H2,21,22)(H,23,24)
InChIKeyVSDVEUHRLYUYBC-UHFFFAOYSA-N
XLogP4.69
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 176791406) is 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CCCCc1nc2c(N)nc3cc(C4CCN(C(C)C)CC4)sc3c2[nH]1.
What is the InChIKey of 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is VSDVEUHRLYUYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-4-5-6-16-23-17-18(24-16)20(21)22-14-11-15(26-19(14)17)13-7-9-25(10-8-13)12(2)3/h11-13H,4-10H2,1-3H3,(H2,21,22)(H,23,24).
What are the key properties of 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 371.55 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 176791406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).