4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide

C17H25ClN4O2S — CID 24730475

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(Cc2ccc(Cl)s2)CC1C(=O)N1CCCC1
InChIInChI=1S/C17H25ClN4O2S/c1-2-19-17(24)22-10-9-20(11-13-5-6-15(18)25-13)12-14(22)16(23)21-7-3-4-8-21/h5-6,14H,2-4,7-12H2,1H3,(H,19,24)
InChIKeyJKWZCHKCXNHOMC-UHFFFAOYSA-N
MW384.93 g/mol
LogP2.24
Rot. Bonds4

About 4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide

4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide (PubChem CID 24730475) has the molecular formula C17H25ClN4O2S and a molecular weight of 384.93 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide
PubChem CID24730475
Molecular FormulaC17H25ClN4O2S
Molecular Weight384.93 g/mol
Exact Mass384.14
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(Cc2ccc(Cl)s2)CC1C(=O)N1CCCC1
InChIInChI=1S/C17H25ClN4O2S/c1-2-19-17(24)22-10-9-20(11-13-5-6-15(18)25-13)12-14(22)16(23)21-7-3-4-8-21/h5-6,14H,2-4,7-12H2,1H3,(H,19,24)
InChIKeyJKWZCHKCXNHOMC-UHFFFAOYSA-N
XLogP2.24
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide (CID 24730475) is 4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide is CCNC(=O)N1CCN(Cc2ccc(Cl)s2)CC1C(=O)N1CCCC1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide?
The InChIKey is JKWZCHKCXNHOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O2S/c1-2-19-17(24)22-10-9-20(11-13-5-6-15(18)25-13)12-14(22)16(23)21-7-3-4-8-21/h5-6,14H,2-4,7-12H2,1H3,(H,19,24).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide?
4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide has a molecular weight of 384.93 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 24730475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).