1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine

C20H32N6S — CID 164630020

IUPAC1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine
SMILESCCn1c(-c2cc(C)cs2)nnc1N1CC[C@H](N2CCN(C(C)C)CC2)C1
InChIInChI=1S/C20H32N6S/c1-5-26-19(18-12-16(4)14-27-18)21-22-20(26)25-7-6-17(13-25)24-10-8-23(9-11-24)15(2)3/h12,14-15,17H,5-11,13H2,1-4H3/t17-/m0/s1
InChIKeyUXPKHGYZWKLPMD-KRWDZBQOSA-N
MW388.59 g/mol
LogP2.94
Rot. Bonds5

About 1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine

1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine (PubChem CID 164630020) has the molecular formula C20H32N6S and a molecular weight of 388.59 g/mol. Its IUPAC name is 1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine
PubChem CID164630020
Molecular FormulaC20H32N6S
Molecular Weight388.59 g/mol
Exact Mass388.24
IUPAC Name1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine
SMILESCCn1c(-c2cc(C)cs2)nnc1N1CC[C@H](N2CCN(C(C)C)CC2)C1
InChIInChI=1S/C20H32N6S/c1-5-26-19(18-12-16(4)14-27-18)21-22-20(26)25-7-6-17(13-25)24-10-8-23(9-11-24)15(2)3/h12,14-15,17H,5-11,13H2,1-4H3/t17-/m0/s1
InChIKeyUXPKHGYZWKLPMD-KRWDZBQOSA-N
XLogP2.94
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine (CID 164630020) is 1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine is CCn1c(-c2cc(C)cs2)nnc1N1CC[C@H](N2CCN(C(C)C)CC2)C1.
What is the InChIKey of 1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine?
The InChIKey is UXPKHGYZWKLPMD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N6S/c1-5-26-19(18-12-16(4)14-27-18)21-22-20(26)25-7-6-17(13-25)24-10-8-23(9-11-24)15(2)3/h12,14-15,17H,5-11,13H2,1-4H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine?
1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine has a molecular weight of 388.59 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[4-ethyl-5-(4-methylthiophen-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 164630020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).