(1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine

C20H29N3S — CID 97231422

IUPAC(1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine
SMILESCc1ccc([C@@H](C)N[C@H](CN2CCN(C)CC2)c2ccccc2)s1
InChIInChI=1S/C20H29N3S/c1-16-9-10-20(24-16)17(2)21-19(18-7-5-4-6-8-18)15-23-13-11-22(3)12-14-23/h4-10,17,19,21H,11-15H2,1-3H3/t17-,19-/m1/s1
InChIKeyLTICTGBJWWXOFW-IEBWSBKVSA-N
MW343.54 g/mol
LogP3.70
Rot. Bonds6

About (1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine

(1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine (PubChem CID 97231422) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is (1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine
PubChem CID97231422
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name(1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine
SMILESCc1ccc([C@@H](C)N[C@H](CN2CCN(C)CC2)c2ccccc2)s1
InChIInChI=1S/C20H29N3S/c1-16-9-10-20(24-16)17(2)21-19(18-7-5-4-6-8-18)15-23-13-11-22(3)12-14-23/h4-10,17,19,21H,11-15H2,1-3H3/t17-,19-/m1/s1
InChIKeyLTICTGBJWWXOFW-IEBWSBKVSA-N
XLogP3.70
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine?
The IUPAC name of (1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine (CID 97231422) is (1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine?
The canonical SMILES for (1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine is Cc1ccc([C@@H](C)N[C@H](CN2CCN(C)CC2)c2ccccc2)s1.
What is the InChIKey of (1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine?
The InChIKey is LTICTGBJWWXOFW-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H29N3S/c1-16-9-10-20(24-16)17(2)21-19(18-7-5-4-6-8-18)15-23-13-11-22(3)12-14-23/h4-10,17,19,21H,11-15H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of (1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine?
(1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine has a molecular weight of 343.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-methylpiperazin-1-yl)-N-[(1R)-1-(5-methylthiophen-2-yl)ethyl]-1-phenylethanamine is sourced from PubChem (CID 97231422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).