(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide

C29H32N4O3 — CID 70802821

IUPAC(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)C[C@@H]2C)ccc1-c1cnc(C)o1
InChIInChI=1S/C29H32N4O3/c1-19-18-32(29(34)31-20(2)24-11-7-9-22-8-5-6-10-25(22)24)14-15-33(19)23-12-13-26(27(16-23)35-4)28-17-30-21(3)36-28/h5-13,16-17,19-20H,14-15,18H2,1-4H3,(H,31,34)/t19-,20-/m0/s1
InChIKeyYKQLHHXHMCVPHA-PMACEKPBSA-N
MW484.60 g/mol
LogP5.79
Rot. Bonds5

About (3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide

(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (PubChem CID 70802821) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
PubChem CID70802821
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)C[C@@H]2C)ccc1-c1cnc(C)o1
InChIInChI=1S/C29H32N4O3/c1-19-18-32(29(34)31-20(2)24-11-7-9-22-8-5-6-10-25(22)24)14-15-33(19)23-12-13-26(27(16-23)35-4)28-17-30-21(3)36-28/h5-13,16-17,19-20H,14-15,18H2,1-4H3,(H,31,34)/t19-,20-/m0/s1
InChIKeyYKQLHHXHMCVPHA-PMACEKPBSA-N
XLogP5.79
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The IUPAC name of (3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (CID 70802821) is (3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The canonical SMILES for (3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is COc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)C[C@@H]2C)ccc1-c1cnc(C)o1.
What is the InChIKey of (3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The InChIKey is YKQLHHXHMCVPHA-PMACEKPBSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-19-18-32(29(34)31-20(2)24-11-7-9-22-8-5-6-10-25(22)24)14-15-33(19)23-12-13-26(27(16-23)35-4)28-17-30-21(3)36-28/h5-13,16-17,19-20H,14-15,18H2,1-4H3,(H,31,34)/t19-,20-/m0/s1.
What are the key properties of (3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methyl-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 70802821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).