3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

C26H29N5O4S — CID 25232898

IUPAC3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2-c2cn3cc(CN4CCNCC4)sc3n2)cc(OC)c1OC
InChIInChI=1S/C26H29N5O4S/c1-33-22-12-17(13-23(34-2)24(22)35-3)25(32)28-20-7-5-4-6-19(20)21-16-31-15-18(36-26(31)29-21)14-30-10-8-27-9-11-30/h4-7,12-13,15-16,27H,8-11,14H2,1-3H3,(H,28,32)
InChIKeyUIBRJMAJCLPZTG-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.75
Rot. Bonds8

About 3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 25232898) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
PubChem CID25232898
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2-c2cn3cc(CN4CCNCC4)sc3n2)cc(OC)c1OC
InChIInChI=1S/C26H29N5O4S/c1-33-22-12-17(13-23(34-2)24(22)35-3)25(32)28-20-7-5-4-6-19(20)21-16-31-15-18(36-26(31)29-21)14-30-10-8-27-9-11-30/h4-7,12-13,15-16,27H,8-11,14H2,1-3H3,(H,28,32)
InChIKeyUIBRJMAJCLPZTG-UHFFFAOYSA-N
XLogP3.75
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 25232898) is 3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is COc1cc(C(=O)Nc2ccccc2-c2cn3cc(CN4CCNCC4)sc3n2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
The InChIKey is UIBRJMAJCLPZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-33-22-12-17(13-23(34-2)24(22)35-3)25(32)28-20-7-5-4-6-19(20)21-16-31-15-18(36-26(31)29-21)14-30-10-8-27-9-11-30/h4-7,12-13,15-16,27H,8-11,14H2,1-3H3,(H,28,32).
What are the key properties of 3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?
3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 507.62 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[2-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 25232898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).