N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide

C23H31Cl2N3OS — CID 18346080

IUPACN-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H](CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)(C)C)s1
InChIInChI=1S/C23H31Cl2N3OS/c1-16-5-8-20(30-16)22(29)26-21(23(2,3)4)15-28-11-9-27(10-12-28)14-17-6-7-18(24)19(25)13-17/h5-8,13,21H,9-12,14-15H2,1-4H3,(H,26,29)/t21-/m1/s1
InChIKeyRYQVRIVATUJQIL-OAQYLSRUSA-N
MW468.49 g/mol
LogP5.33
Rot. Bonds6

About N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide

N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide (PubChem CID 18346080) has the molecular formula C23H31Cl2N3OS and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide
PubChem CID18346080
Molecular FormulaC23H31Cl2N3OS
Molecular Weight468.49 g/mol
Exact Mass467.16
IUPAC NameN-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H](CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)(C)C)s1
InChIInChI=1S/C23H31Cl2N3OS/c1-16-5-8-20(30-16)22(29)26-21(23(2,3)4)15-28-11-9-27(10-12-28)14-17-6-7-18(24)19(25)13-17/h5-8,13,21H,9-12,14-15H2,1-4H3,(H,26,29)/t21-/m1/s1
InChIKeyRYQVRIVATUJQIL-OAQYLSRUSA-N
XLogP5.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide (CID 18346080) is N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)N[C@H](CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)(C)C)s1.
What is the InChIKey of N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide?
The InChIKey is RYQVRIVATUJQIL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31Cl2N3OS/c1-16-5-8-20(30-16)22(29)26-21(23(2,3)4)15-28-11-9-27(10-12-28)14-17-6-7-18(24)19(25)13-17/h5-8,13,21H,9-12,14-15H2,1-4H3,(H,26,29)/t21-/m1/s1.
What are the key properties of N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide?
N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 18346080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).