4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide

C24H30N6O3S2 — CID 87945803

IUPAC4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide
SMILESCCOc1ccc(C(N)=O)cc1Nc1nc(-c2sc(C(=O)N3CCCN(CC)CC3)nc2C)cs1
InChIInChI=1S/C24H30N6O3S2/c1-4-29-9-6-10-30(12-11-29)23(32)22-26-15(3)20(35-22)18-14-34-24(28-18)27-17-13-16(21(25)31)7-8-19(17)33-5-2/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,25,31)(H,27,28)
InChIKeyBYVFLNXMNIAQSM-UHFFFAOYSA-N
MW514.68 g/mol
LogP3.98
Rot. Bonds8

About 4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide

4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide (PubChem CID 87945803) has the molecular formula C24H30N6O3S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is 4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide
PubChem CID87945803
Molecular FormulaC24H30N6O3S2
Molecular Weight514.68 g/mol
Exact Mass514.18
IUPAC Name4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide
SMILESCCOc1ccc(C(N)=O)cc1Nc1nc(-c2sc(C(=O)N3CCCN(CC)CC3)nc2C)cs1
InChIInChI=1S/C24H30N6O3S2/c1-4-29-9-6-10-30(12-11-29)23(32)22-26-15(3)20(35-22)18-14-34-24(28-18)27-17-13-16(21(25)31)7-8-19(17)33-5-2/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,25,31)(H,27,28)
InChIKeyBYVFLNXMNIAQSM-UHFFFAOYSA-N
XLogP3.98
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide?
The IUPAC name of 4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide (CID 87945803) is 4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide.
What is the SMILES notation for 4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide?
The canonical SMILES for 4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide is CCOc1ccc(C(N)=O)cc1Nc1nc(-c2sc(C(=O)N3CCCN(CC)CC3)nc2C)cs1.
What is the InChIKey of 4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide?
The InChIKey is BYVFLNXMNIAQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S2/c1-4-29-9-6-10-30(12-11-29)23(32)22-26-15(3)20(35-22)18-14-34-24(28-18)27-17-13-16(21(25)31)7-8-19(17)33-5-2/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,25,31)(H,27,28).
What are the key properties of 4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide?
4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide has a molecular weight of 514.68 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-[[4-[2-(4-ethyl-1,4-diazepane-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzamide is sourced from PubChem (CID 87945803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).