[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate

C24H26N8O4S2 — CID 87384762

IUPAC[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate
SMILESCCc1sc(NC(=O)C2Cc3nn(Cc4ncc(C)c(OC)c4C)c4nc(N)nc(c34)S2)nc1OC(C)=O
InChIInChI=1S/C24H26N8O4S2/c1-6-15-21(36-12(4)33)29-24(38-15)28-20(34)16-7-13-17-19(27-23(25)30-22(17)37-16)32(31-13)9-14-11(3)18(35-5)10(2)8-26-14/h8,16H,6-7,9H2,1-5H3,(H2,25,27,30)(H,28,29,34)
InChIKeyKQZZCIDUKPYCOU-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.08
Rot. Bonds7

About [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate

[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate (PubChem CID 87384762) has the molecular formula C24H26N8O4S2 and a molecular weight of 554.66 g/mol. Its IUPAC name is [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate.

Molecular Properties

Compound Name[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate
PubChem CID87384762
Molecular FormulaC24H26N8O4S2
Molecular Weight554.66 g/mol
Exact Mass554.15
IUPAC Name[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate
SMILESCCc1sc(NC(=O)C2Cc3nn(Cc4ncc(C)c(OC)c4C)c4nc(N)nc(c34)S2)nc1OC(C)=O
InChIInChI=1S/C24H26N8O4S2/c1-6-15-21(36-12(4)33)29-24(38-15)28-20(34)16-7-13-17-19(27-23(25)30-22(17)37-16)32(31-13)9-14-11(3)18(35-5)10(2)8-26-14/h8,16H,6-7,9H2,1-5H3,(H2,25,27,30)(H,28,29,34)
InChIKeyKQZZCIDUKPYCOU-UHFFFAOYSA-N
XLogP3.08
TPSA160.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate?
The IUPAC name of [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate (CID 87384762) is [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate.
What is the SMILES notation for [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate?
The canonical SMILES for [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate is CCc1sc(NC(=O)C2Cc3nn(Cc4ncc(C)c(OC)c4C)c4nc(N)nc(c34)S2)nc1OC(C)=O.
What is the InChIKey of [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate?
The InChIKey is KQZZCIDUKPYCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4S2/c1-6-15-21(36-12(4)33)29-24(38-15)28-20(34)16-7-13-17-19(27-23(25)30-22(17)37-16)32(31-13)9-14-11(3)18(35-5)10(2)8-26-14/h8,16H,6-7,9H2,1-5H3,(H2,25,27,30)(H,28,29,34).
What are the key properties of [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate?
[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate has a molecular weight of 554.66 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraene-10-carbonyl]amino]-5-ethyl-1,3-thiazol-4-yl] acetate is sourced from PubChem (CID 87384762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).