N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

C25H30N4O2S — CID 172511818

IUPACN-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1-c1nccs1
InChIInChI=1S/C25H30N4O2S/c1-17-5-7-20(29-12-10-28(3)11-13-29)16-21(17)24(30)27-18(2)19-6-8-23(31-4)22(15-19)25-26-9-14-32-25/h5-9,14-16,18H,10-13H2,1-4H3,(H,27,30)/t18-/m1/s1
InChIKeyPZJDCEQQJZMESE-GOSISDBHSA-N
MW450.61 g/mol
LogP4.37
Rot. Bonds6

About N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 172511818) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
PubChem CID172511818
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1-c1nccs1
InChIInChI=1S/C25H30N4O2S/c1-17-5-7-20(29-12-10-28(3)11-13-29)16-21(17)24(30)27-18(2)19-6-8-23(31-4)22(15-19)25-26-9-14-32-25/h5-9,14-16,18H,10-13H2,1-4H3,(H,27,30)/t18-/m1/s1
InChIKeyPZJDCEQQJZMESE-GOSISDBHSA-N
XLogP4.37
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 172511818) is N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is COc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1-c1nccs1.
What is the InChIKey of N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is PZJDCEQQJZMESE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17-5-7-20(29-12-10-28(3)11-13-29)16-21(17)24(30)27-18(2)19-6-8-23(31-4)22(15-19)25-26-9-14-32-25/h5-9,14-16,18H,10-13H2,1-4H3,(H,27,30)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 450.61 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-methoxy-3-(1,3-thiazol-2-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 172511818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).