methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate

C28H35N5O3S — CID 91002112

IUPACmethyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc([C@@H]2CN(Cc3nccs3)CCN2Cc2cccc(NC(=O)OC)c2)cc1
InChIInChI=1S/C28H35N5O3S/c1-4-32(5-2)27(34)23-11-9-22(10-12-23)25-19-31(20-26-29-13-16-37-26)14-15-33(25)18-21-7-6-8-24(17-21)30-28(35)36-3/h6-13,16-17,25H,4-5,14-15,18-20H2,1-3H3,(H,30,35)/t25-/m0/s1
InChIKeyVIUWZIXPTCCDQY-VWLOTQADSA-N
MW521.69 g/mol
LogP4.86
Rot. Bonds9

About methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate

methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate (PubChem CID 91002112) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
PubChem CID91002112
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Namemethyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc([C@@H]2CN(Cc3nccs3)CCN2Cc2cccc(NC(=O)OC)c2)cc1
InChIInChI=1S/C28H35N5O3S/c1-4-32(5-2)27(34)23-11-9-22(10-12-23)25-19-31(20-26-29-13-16-37-26)14-15-33(25)18-21-7-6-8-24(17-21)30-28(35)36-3/h6-13,16-17,25H,4-5,14-15,18-20H2,1-3H3,(H,30,35)/t25-/m0/s1
InChIKeyVIUWZIXPTCCDQY-VWLOTQADSA-N
XLogP4.86
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate (CID 91002112) is methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate is CCN(CC)C(=O)c1ccc([C@@H]2CN(Cc3nccs3)CCN2Cc2cccc(NC(=O)OC)c2)cc1.
What is the InChIKey of methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is VIUWZIXPTCCDQY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-4-32(5-2)27(34)23-11-9-22(10-12-23)25-19-31(20-26-29-13-16-37-26)14-15-33(25)18-21-7-6-8-24(17-21)30-28(35)36-3/h6-13,16-17,25H,4-5,14-15,18-20H2,1-3H3,(H,30,35)/t25-/m0/s1.
What are the key properties of methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?
methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 521.69 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[(2R)-2-[4-(diethylcarbamoyl)phenyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 91002112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).