(6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C21H29N7OS — CID 67348788

IUPAC(6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(CC1CCN(c3nccs3)CC1)C2=O
InChIInChI=1S/C21H29N7OS/c1-2-22-20-24-12-17-18(25-20)28-8-3-4-16(28)14-27(19(17)29)13-15-5-9-26(10-6-15)21-23-7-11-30-21/h7,11-12,15-16H,2-6,8-10,13-14H2,1H3,(H,22,24,25)/t16-/m0/s1
InChIKeyVNTUSXSVYWOQGE-INIZCTEOSA-N
MW427.58 g/mol
LogP2.71
Rot. Bonds5

About (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

(6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 67348788) has the molecular formula C21H29N7OS and a molecular weight of 427.58 g/mol. Its IUPAC name is (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name(6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID67348788
Molecular FormulaC21H29N7OS
Molecular Weight427.58 g/mol
Exact Mass427.22
IUPAC Name(6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(CC1CCN(c3nccs3)CC1)C2=O
InChIInChI=1S/C21H29N7OS/c1-2-22-20-24-12-17-18(25-20)28-8-3-4-16(28)14-27(19(17)29)13-15-5-9-26(10-6-15)21-23-7-11-30-21/h7,11-12,15-16H,2-6,8-10,13-14H2,1H3,(H,22,24,25)/t16-/m0/s1
InChIKeyVNTUSXSVYWOQGE-INIZCTEOSA-N
XLogP2.71
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 67348788) is (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCNc1ncc2c(n1)N1CCC[C@H]1CN(CC1CCN(c3nccs3)CC1)C2=O.
What is the InChIKey of (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is VNTUSXSVYWOQGE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N7OS/c1-2-22-20-24-12-17-18(25-20)28-8-3-4-16(28)14-27(19(17)29)13-15-5-9-26(10-6-15)21-23-7-11-30-21/h7,11-12,15-16H,2-6,8-10,13-14H2,1H3,(H,22,24,25)/t16-/m0/s1.
What are the key properties of (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
(6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 427.58 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-(ethylamino)-8-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 67348788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).