2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone

C29H36N6O2S — CID 42876781

IUPAC2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C29H36N6O2S/c36-27(34-17-13-32(14-18-34)12-11-24-7-3-1-4-8-24)22-33-15-19-35(20-16-33)28(37)26-23-38-29(31-26)30-21-25-9-5-2-6-10-25/h1-10,23H,11-22H2,(H,30,31)
InChIKeyTYNSQQVMQKWWIX-UHFFFAOYSA-N
MW532.71 g/mol
LogP2.90
Rot. Bonds9

About 2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone

2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone (PubChem CID 42876781) has the molecular formula C29H36N6O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
PubChem CID42876781
Molecular FormulaC29H36N6O2S
Molecular Weight532.71 g/mol
Exact Mass532.26
IUPAC Name2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C29H36N6O2S/c36-27(34-17-13-32(14-18-34)12-11-24-7-3-1-4-8-24)22-33-15-19-35(20-16-33)28(37)26-23-38-29(31-26)30-21-25-9-5-2-6-10-25/h1-10,23H,11-22H2,(H,30,31)
InChIKeyTYNSQQVMQKWWIX-UHFFFAOYSA-N
XLogP2.90
TPSA72.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(benzylamino)-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 52897735
N-benzyl-2-[4-[2-(ethylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetamide
CID 42876814
2-[4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51255758
2-[4-(2-anilino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 42876759
1-(4-benzylpiperidin-1-yl)-2-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42876910
2-[4-[2-(2-fluoroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 46079107
(2-morpholin-4-yl-2-oxoethyl) 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957322
1-(4-acetylpiperazin-1-yl)-2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42876899
2-[4-[2-(cyclohexylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-[(4-phenylphenyl)methyl]acetamide
CID 42876740
1-(4-methylpiperidin-1-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 134032072
1-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 176882445
N-benzyl-2-[4-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 42875366

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone (CID 42876781) is 2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone?
The InChIKey is TYNSQQVMQKWWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2S/c36-27(34-17-13-32(14-18-34)12-11-24-7-3-1-4-8-24)22-33-15-19-35(20-16-33)28(37)26-23-38-29(31-26)30-21-25-9-5-2-6-10-25/h1-10,23H,11-22H2,(H,30,31).
What are the key properties of 2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone?
2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone has a molecular weight of 532.71 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42876781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).