(2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide

C20H25N3O2S — CID 95722154

IUPAC(2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide
SMILESCc1ccc(Sc2ccc(CN3CCN[C@H](C(=O)NC4CC4)C3)o2)cc1
InChIInChI=1S/C20H25N3O2S/c1-14-2-7-17(8-3-14)26-19-9-6-16(25-19)12-23-11-10-21-18(13-23)20(24)22-15-4-5-15/h2-3,6-9,15,18,21H,4-5,10-13H2,1H3,(H,22,24)/t18-/m0/s1
InChIKeyKVODAPACARMQPT-SFHVURJKSA-N
MW371.51 g/mol
LogP2.79
Rot. Bonds6

About (2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide

(2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide (PubChem CID 95722154) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide
PubChem CID95722154
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide
SMILESCc1ccc(Sc2ccc(CN3CCN[C@H](C(=O)NC4CC4)C3)o2)cc1
InChIInChI=1S/C20H25N3O2S/c1-14-2-7-17(8-3-14)26-19-9-6-16(25-19)12-23-11-10-21-18(13-23)20(24)22-15-4-5-15/h2-3,6-9,15,18,21H,4-5,10-13H2,1H3,(H,22,24)/t18-/m0/s1
InChIKeyKVODAPACARMQPT-SFHVURJKSA-N
XLogP2.79
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide (CID 95722154) is (2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide is Cc1ccc(Sc2ccc(CN3CCN[C@H](C(=O)NC4CC4)C3)o2)cc1.
What is the InChIKey of (2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide?
The InChIKey is KVODAPACARMQPT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-14-2-7-17(8-3-14)26-19-9-6-16(25-19)12-23-11-10-21-18(13-23)20(24)22-15-4-5-15/h2-3,6-9,15,18,21H,4-5,10-13H2,1H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide?
(2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-4-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 95722154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).