(2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine

C16H24N4O2S2 — CID 129329058

IUPAC(2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)s2)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C16H24N4O2S2/c1-16(2,3)13-5-6-14(23-13)24(21,22)20-10-9-19(4)12(11-20)15-17-7-8-18-15/h5-8,12H,9-11H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeyDDOQQABOYVEDQS-LBPRGKRZSA-N
MW368.53 g/mol
LogP2.45
Rot. Bonds3

About (2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine

(2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine (PubChem CID 129329058) has the molecular formula C16H24N4O2S2 and a molecular weight of 368.53 g/mol. Its IUPAC name is (2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine.

Molecular Properties

Compound Name(2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
PubChem CID129329058
Molecular FormulaC16H24N4O2S2
Molecular Weight368.53 g/mol
Exact Mass368.13
IUPAC Name(2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)s2)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C16H24N4O2S2/c1-16(2,3)13-5-6-14(23-13)24(21,22)20-10-9-19(4)12(11-20)15-17-7-8-18-15/h5-8,12H,9-11H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeyDDOQQABOYVEDQS-LBPRGKRZSA-N
XLogP2.45
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The IUPAC name of (2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine (CID 129329058) is (2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine.
What is the SMILES notation for (2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The canonical SMILES for (2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)s2)C[C@H]1c1ncc[nH]1.
What is the InChIKey of (2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The InChIKey is DDOQQABOYVEDQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N4O2S2/c1-16(2,3)13-5-6-14(23-13)24(21,22)20-10-9-19(4)12(11-20)15-17-7-8-18-15/h5-8,12H,9-11H2,1-4H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
(2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine has a molecular weight of 368.53 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-tert-butylthiophen-2-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine is sourced from PubChem (CID 129329058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).