[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone

C29H32N4OS2 — CID 3875562

IUPAC[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
SMILESCCN(CC)c1ccc(-c2csc(C3CCN(C(=O)c4sc(-c5ccccc5)nc4C)CC3)n2)cc1
InChIInChI=1S/C29H32N4OS2/c1-4-32(5-2)24-13-11-21(12-14-24)25-19-35-27(31-25)23-15-17-33(18-16-23)29(34)26-20(3)30-28(36-26)22-9-7-6-8-10-22/h6-14,19,23H,4-5,15-18H2,1-3H3
InChIKeyVXMQXBBVWASVOI-UHFFFAOYSA-N
MW516.74 g/mol
LogP7.11
Rot. Bonds7

About [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone

[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone (PubChem CID 3875562) has the molecular formula C29H32N4OS2 and a molecular weight of 516.74 g/mol. Its IUPAC name is [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
PubChem CID3875562
Molecular FormulaC29H32N4OS2
Molecular Weight516.74 g/mol
Exact Mass516.20
IUPAC Name[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
SMILESCCN(CC)c1ccc(-c2csc(C3CCN(C(=O)c4sc(-c5ccccc5)nc4C)CC3)n2)cc1
InChIInChI=1S/C29H32N4OS2/c1-4-32(5-2)24-13-11-21(12-14-24)25-19-35-27(31-25)23-15-17-33(18-16-23)29(34)26-20(3)30-28(36-26)22-9-7-6-8-10-22/h6-14,19,23H,4-5,15-18H2,1-3H3
InChIKeyVXMQXBBVWASVOI-UHFFFAOYSA-N
XLogP7.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.74
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 3865154
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 110308244
[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 3786153
1-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 3445283
[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone
CID 23933569
[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]methanone
CID 3854794
2-[1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]acetic acid
CID 119177854
cyclopentyl-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 38391292
2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 3857654
2-[1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 53031115
N-cyclopropyl-2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetamide
CID 17404082
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119539054

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone (CID 3875562) is [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone is CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)c4sc(-c5ccccc5)nc4C)CC3)n2)cc1.
What is the InChIKey of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
The InChIKey is VXMQXBBVWASVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4OS2/c1-4-32(5-2)24-13-11-21(12-14-24)25-19-35-27(31-25)23-15-17-33(18-16-23)29(34)26-20(3)30-28(36-26)22-9-7-6-8-10-22/h6-14,19,23H,4-5,15-18H2,1-3H3.
What are the key properties of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone?
[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone has a molecular weight of 516.74 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 3875562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).