[6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C29H28F3N5O3S — CID 46832654

IUPAC[6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1cccc(/C=C/c2nc3sccn3c2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1OCC1CC1
InChIInChI=1S/C29H28F3N5O3S/c1-39-23-4-2-3-20(26(23)40-18-19-5-6-19)7-9-22-25(37-15-16-41-28(37)34-22)27(38)36-13-11-35(12-14-36)24-10-8-21(17-33-24)29(30,31)32/h2-4,7-10,15-17,19H,5-6,11-14,18H2,1H3/b9-7+
InChIKeyHRFLILRPXHCPAG-VQHVLOKHSA-N
MW583.64 g/mol
LogP5.74
Rot. Bonds8

About [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 46832654) has the molecular formula C29H28F3N5O3S and a molecular weight of 583.64 g/mol. Its IUPAC name is [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID46832654
Molecular FormulaC29H28F3N5O3S
Molecular Weight583.64 g/mol
Exact Mass583.19
IUPAC Name[6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1cccc(/C=C/c2nc3sccn3c2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1OCC1CC1
InChIInChI=1S/C29H28F3N5O3S/c1-39-23-4-2-3-20(26(23)40-18-19-5-6-19)7-9-22-25(37-15-16-41-28(37)34-22)27(38)36-13-11-35(12-14-36)24-10-8-21(17-33-24)29(30,31)32/h2-4,7-10,15-17,19H,5-6,11-14,18H2,1H3/b9-7+
InChIKeyHRFLILRPXHCPAG-VQHVLOKHSA-N
XLogP5.74
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 46832654) is [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COc1cccc(/C=C/c2nc3sccn3c2C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1OCC1CC1.
What is the InChIKey of [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is HRFLILRPXHCPAG-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H28F3N5O3S/c1-39-23-4-2-3-20(26(23)40-18-19-5-6-19)7-9-22-25(37-15-16-41-28(37)34-22)27(38)36-13-11-35(12-14-36)24-10-8-21(17-33-24)29(30,31)32/h2-4,7-10,15-17,19H,5-6,11-14,18H2,1H3/b9-7+.
What are the key properties of [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 583.64 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46832654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).