tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate

C18H23N3O3S2 — CID 46532994

IUPACtert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate
SMILESCc1nc(-c2cccs2)sc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23N3O3S2/c1-12-14(26-15(19-12)13-6-5-11-25-13)16(22)20-7-9-21(10-8-20)17(23)24-18(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyQBSHGCWNLOKXCK-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate

tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate (PubChem CID 46532994) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate
PubChem CID46532994
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Nametert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate
SMILESCc1nc(-c2cccs2)sc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H23N3O3S2/c1-12-14(26-15(19-12)13-6-5-11-25-13)16(22)20-7-9-21(10-8-20)17(23)24-18(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyQBSHGCWNLOKXCK-UHFFFAOYSA-N
XLogP3.87
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-1-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 134021640
2-methyl-1-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 18159950
(4-hydroxy-4-methylpiperidin-1-yl)-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 80703277
[4-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 119543267
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 60599375
1-[4-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 27674640
N,N-dimethyl-1-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperidine-4-carboxamide
CID 134015544
[4-(1-aminoethyl)piperidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 119517324
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 134063621
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 9489977
N-(2-chlorophenyl)-2-[4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazin-1-yl]acetamide
CID 26815081
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 102738532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate (CID 46532994) is tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate is Cc1nc(-c2cccs2)sc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is QBSHGCWNLOKXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-12-14(26-15(19-12)13-6-5-11-25-13)16(22)20-7-9-21(10-8-20)17(23)24-18(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate?
tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 46532994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).